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

• ChemBase编号: 588503
• 分子式: C22H21N5O2
• 平均质量: 387.43444
• 单一同位素质量: 387.16952494
• SMILES: n1(c2c(CNC(=O)c3c(=O)n(c(cc3)C)CC)cccn2)cnc2c1cccc2
• Canonical SMILES: CCn1c(C)ccc(c1=O)C(=O)NCc1cccnc1n1cnc2c1cccc2
• InChI: InChI=1S/C22H21N5O2/c1-3-26-15(2)10-11-17(22(26)29)21(28)24-13-16-7-6-12-23-20(16)27-14-25-18-8-4-5-9-19(18)27/h4-12,14H,3,13H2,1-2H3,(H,24,28)
• InChIKey: GLCLVLNIZUZGHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-1-ethyl-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-{[2-(1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-1-ethyl-6-methyl-2-oxopyridine-3-carboxamide
• 别名: N-{[2-(1H-benzimidazol-1-yl)pyridin-3-yl]methyl}-1-ethyl-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.041205
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.927886
• LogD (pH = 7.4): 2.070318
• Log P: 2.072546
• 摩尔折射率: 122.9762 cm^3
• 极化性: 42.96904 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.37
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 5