1-{[3-(cyclopropylmethyl)-1-(2,3-dihydro-1H-inden-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 728110
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: c1(n(nc(n1)CC1CC1)C1Cc2c(C1)cccc2)Cn1c(=O)[nH]c(=O)c(c1)C
• Canonical SMILES: O=c1[nH]c(=O)n(cc1C)Cc1nc(nn1C1Cc2c(C1)cccc2)CC1CC1
• InChI: InChI=1S/C21H23N5O2/c1-13-11-25(21(28)23-20(13)27)12-19-22-18(8-14-6-7-14)24-26(19)17-9-15-4-2-3-5-16(15)10-17/h2-5,11,14,17H,6-10,12H2,1H3,(H,23,27,28)
• InChIKey: AOSPACSRMOPLLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(cyclopropylmethyl)-1-(2,3-dihydro-1H-inden-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1-{[5-(cyclopropylmethyl)-2-(2,3-dihydro-1H-inden-2-yl)-1,2,4-triazol-3-yl]methyl}-5-methyl-3H-pyrimidine-2,4-dione
• Synonyms: 1-{[3-(cyclopropylmethyl)-1-(2,3-dihydro-1H-inden-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-5-methylpyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.003789
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1050394
• LogD (pH = 7.4): 3.1042545
• Log P: 3.1053288
• Molar Refractivity: 116.1863 cm^3
• Polarizability: 39.478645 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.34
• LOG S: -3.95
• Polar Surface Area: 85.57 Å^2
• Rotatable Bonds: 5