2-[2-(2-chloropyridine-4-carbonyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]-6-methylpyridine

• ChemBase编号: 353649
• 分子式: C23H19ClN4O
• 平均质量: 402.87616
• 单一同位素质量: 402.12473893
• SMILES: c12C(N(C(=O)c3cc(ncc3)Cl)CCc1c1c([nH]2)cccc1)c1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1ccnc(c1)Cl
• InChI: InChI=1S/C23H19ClN4O/c1-14-5-4-8-19(26-14)22-21-17(16-6-2-3-7-18(16)27-21)10-12-28(22)23(29)15-9-11-25-20(24)13-15/h2-9,11,13,22,27H,10,12H2,1H3
• InChIKey: HOCCLOOCDDBDBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-chloropyridine-4-carbonyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]-6-methylpyridine
• IUPAC传统名: 2-[2-(2-chloropyridine-4-carbonyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]-6-methylpyridine
• 别名: 2-(2-chloroisonicotinoyl)-1-(6-methyl-2-pyridinyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.1439
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5643632
• LogD (pH = 7.4): 3.5921452
• Log P: 3.5925114
• 摩尔折射率: 113.7955 cm^3
• 极化性: 44.237045 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 3.28
• LOG S: -6.89
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2