4-(4-methoxypyrimidin-2-yl)-N-(1-oxo-2,3-dihydro-1H-inden-5-yl)piperazine-1-carboxamide

• ChemBase ID: 850127
• Molecular Formular: C19H21N5O3
• Molecular Mass: 367.40174
• Monoisotopic Mass: 367.16443956
• SMILES: n1c(N2CCN(C(=O)Nc3cc4c(C(=O)CC4)cc3)CC2)nccc1OC
• Canonical SMILES: COc1ccnc(n1)N1CCN(CC1)C(=O)Nc1ccc2c(c1)CCC2=O
• InChI: InChI=1S/C19H21N5O3/c1-27-17-6-7-20-18(22-17)23-8-10-24(11-9-23)19(26)21-14-3-4-15-13(12-14)2-5-16(15)25/h3-4,6-7,12H,2,5,8-11H2,1H3,(H,21,26)
• InChIKey: VIUYVXPEVZAISC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxypyrimidin-2-yl)-N-(1-oxo-2,3-dihydro-1H-inden-5-yl)piperazine-1-carboxamide
• IUPAC Traditional name: 4-(4-methoxypyrimidin-2-yl)-N-(1-oxo-2,3-dihydroinden-5-yl)piperazine-1-carboxamide
• Synonyms: 4-(4-methoxypyrimidin-2-yl)-N-(1-oxo-2,3-dihydro-1H-inden-5-yl)piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.807755
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.071
• LogD (pH = 7.4): 2.1177409
• Log P: 2.1183746
• Molar Refractivity: 102.9944 cm^3
• Polarizability: 37.490654 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.68
• LOG S: -4.17
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 3