2-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-N-(propan-2-yl)pyridine-4-carboxamide

• ChemBase编号: 645983
• 分子式: C20H21ClN4O
• 平均质量: 368.85994
• 单一同位素质量: 368.14038899
• SMILES: c12c([nH]c3c1cccc3Cl)CCN(C2)c1cc(C(=O)NC(C)C)ccn1
• Canonical SMILES: CC(NC(=O)c1ccnc(c1)N1CCc2c(C1)c1cccc(c1[nH]2)Cl)C
• InChI: InChI=1S/C20H21ClN4O/c1-12(2)23-20(26)13-6-8-22-18(10-13)25-9-7-17-15(11-25)14-4-3-5-16(21)19(14)24-17/h3-6,8,10,12,24H,7,9,11H2,1-2H3,(H,23,26)
• InChIKey: SETFSQRMCYDAEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-N-(propan-2-yl)pyridine-4-carboxamide
• IUPAC传统名: 2-{6-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-N-isopropylpyridine-4-carboxamide
• 别名: 2-(6-chloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)-N-isopropylisonicotinamide

理论计算性质

JChem

• Acid pKa: 14.269061
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.409763
• LogD (pH = 7.4): 3.4635086
• Log P: 3.464242
• 摩尔折射率: 105.5871 cm^3
• 极化性: 40.31517 Å^3
• 极化表面积: 61.02 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: 2
• 质子供体: 2
• Log P: 1.77
• LOG S: -3.4
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3