N-methyl-4-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}pyridin-2-amine

• ChemBase编号: 845169
• 分子式: C18H18N4O
• 平均质量: 306.36172
• 单一同位素质量: 306.14806122
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)c1cc(ncc1)NC)C2
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C18H18N4O/c1-19-17-10-12(6-8-20-17)18(23)22-9-7-14-13-4-2-3-5-15(13)21-16(14)11-22/h2-6,8,10,21H,7,9,11H2,1H3,(H,19,20)
• InChIKey: OHLPMAKFHSNFQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}pyridin-2-amine
• IUPAC传统名: N-methyl-4-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}pyridin-2-amine
• 别名: N-methyl-4-(1,3,4,9-tetrahydro-2H-beta-carbolin-2-ylcarbonyl)pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 15.368523
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8169062
• LogD (pH = 7.4): 1.902706
• Log P: 1.9039263
• 摩尔折射率: 92.1664 cm^3
• 极化性: 34.841515 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: 2.53
• LOG S: -3.59
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 2