3-methyl-5-{2-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 853841
• Molecular Formular: C19H21N5O3
• Molecular Mass: 367.40174
• Monoisotopic Mass: 367.16443956
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1C(c2nc3c([nH]2)cc(cc3)C)CCC1)C
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1C(=O)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C19H21N5O3/c1-11-5-6-13-14(8-11)22-17(21-13)15-4-3-7-24(15)16(25)9-12-10-20-19(27)23(2)18(12)26/h5-6,8,10,15H,3-4,7,9H2,1-2H3,(H,20,27)(H,21,22)
• InChIKey: ADFLONLXEKXAMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-{2-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 3-methyl-5-{2-[2-(5-methyl-3H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl}-1H-pyrimidine-2,4-dione
• Synonyms: 3-methyl-5-{2-[2-(6-methyl-1H-benzimidazol-2-yl)-1-pyrrolidinyl]-2-oxoethyl}-2,4(1H,3H)-pyrimidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.520483
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.58144015
• LogD (pH = 7.4): 0.7409091
• Log P: 0.74374485
• Molar Refractivity: 98.2827 cm^3
• Polarizability: 38.600624 Å^3
• Polar Surface Area: 98.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.62
• LOG S: -3.26
• Polar Surface Area: 103.85 Å^2
• Rotatable Bonds: 3