1-cyclohexyl-N-methyl-4-oxo-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 351952
• 分子式: C25H28N4O3
• 平均质量: 432.51482
• 单一同位素质量: 432.21614078
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC)C(=O)N1Cc2c(c3c([nH]2)cccc3)CC1
• Canonical SMILES: CNC(=O)c1cn(cc(c1=O)C(=O)N1CCc2c(C1)[nH]c1c2cccc1)C1CCCCC1
• InChI: InChI=1S/C25H28N4O3/c1-26-24(31)19-13-29(16-7-3-2-4-8-16)14-20(23(19)30)25(32)28-12-11-18-17-9-5-6-10-21(17)27-22(18)15-28/h5-6,9-10,13-14,16,27H,2-4,7-8,11-12,15H2,1H3,(H,26,31)
• InChIKey: INEIMIPFDZELFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N-methyl-4-oxo-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-cyclohexyl-N-methyl-4-oxo-5-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}pyridine-3-carboxamide
• 别名: 1-cyclohexyl-N-methyl-4-oxo-5-(1,3,4,9-tetrahydro-2H-beta-carbolin-2-ylcarbonyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.123563
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4708235
• LogD (pH = 7.4): 2.470824
• Log P: 2.470824
• 摩尔折射率: 123.2946 cm^3
• 极化性: 47.786804 Å^3
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.52
• LOG S: -7.09
• 极化表面积: 87.2 Å^2
• 可自由旋转的化学键: 3