N3-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-N5-(2-methylpropyl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 335770
• 分子式: C23H29N5O3
• 平均质量: 423.50806
• 单一同位素质量: 423.22703981
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCC(C)C)C(=O)NCc1nc2c(n1C)cccc2
• Canonical SMILES: CC(CNC(=O)c1cn(cc(c1=O)C(=O)NCc1nc2c(n1C)cccc2)C(C)C)C
• InChI: InChI=1S/C23H29N5O3/c1-14(2)10-24-22(30)16-12-28(15(3)4)13-17(21(16)29)23(31)25-11-20-26-18-8-6-7-9-19(18)27(20)5/h6-9,12-15H,10-11H2,1-5H3,(H,24,30)(H,25,31)
• InChIKey: AMRQHSMOFMSVEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-N5-(2-methylpropyl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-isopropyl-N3-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-N5-(2-methylpropyl)-4-oxopyridine-3,5-dicarboxamide
• 别名: N-isobutyl-1-isopropyl-N'-[(1-methyl-1H-benzimidazol-2-yl)methyl]-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 13.242512
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8956524
• LogD (pH = 7.4): 1.9886749
• Log P: 1.9900126
• 摩尔折射率: 119.1559 cm^3
• 极化性: 46.43955 Å^3
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.03
• LOG S: -6.4
• 极化表面积: 98.02 Å^2
• 可自由旋转的化学键: 5