4,6-dimethyl-2-oxo-N-{[1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]methyl}-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 632841
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCc1n(c2c(n1)cccc2)C(C)C
• Canonical SMILES: Cc1cc(C)c(c(=O)[nH]1)C(=O)NCc1nc2c(n1C(C)C)cccc2
• InChI: InChI=1S/C19H22N4O2/c1-11(2)23-15-8-6-5-7-14(15)22-16(23)10-20-18(24)17-12(3)9-13(4)21-19(17)25/h5-9,11H,10H2,1-4H3,(H,20,24)(H,21,25)
• InChIKey: SJTVALPDRXWQAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-oxo-N-{[1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]methyl}-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(1-isopropyl-1,3-benzodiazol-2-yl)methyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[(1-isopropyl-1H-benzimidazol-2-yl)methyl]-4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.032112
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4623059
• LogD (pH = 7.4): 1.5459505
• Log P: 1.5472292
• 摩尔折射率: 97.8538 cm^3
• 极化性: 37.866127 Å^3

Provided by Chembridge

• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2
• Log P: 2.25
• LOG S: -3.59