4-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-N-methylpyridin-2-amine

• ChemBase编号: 546610
• 分子式: C18H17ClN4O
• 平均质量: 340.80678
• 单一同位素质量: 340.10908886
• SMILES: c12c([nH]c3c1cccc3Cl)CCN(C(=O)c1cc(ncc1)NC)C2
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCc2c(C1)c1cccc(c1[nH]2)Cl
• InChI: InChI=1S/C18H17ClN4O/c1-20-16-9-11(5-7-21-16)18(24)23-8-6-15-13(10-23)12-3-2-4-14(19)17(12)22-15/h2-5,7,9,22H,6,8,10H2,1H3,(H,20,21)
• InChIKey: RQQAGOGKCDQXOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-N-methylpyridin-2-amine
• IUPAC传统名: 4-{6-chloro-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-N-methylpyridin-2-amine
• 别名: 4-[(6-chloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)carbonyl]-N-methyl-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 14.4271755
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.191861
• LogD (pH = 7.4): 2.278043
• Log P: 2.2792695
• 摩尔折射率: 97.0816 cm^3
• 极化性: 36.711098 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.79
• LOG S: -4.07
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 2