N-(furan-2-ylmethyl)-4-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}pyridine-2-carboxamide

• ChemBase编号: 746892
• 分子式: C22H20N4O2
• 平均质量: 372.4198
• 单一同位素质量: 372.1586259
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2)c1cc(C(=O)NCc2occc2)ncc1
• Canonical SMILES: O=C(c1nccc(c1)N1CCc2c(C1)[nH]c1c2cccc1)NCc1ccco1
• InChI: InChI=1S/C22H20N4O2/c27-22(24-13-16-4-3-11-28-16)20-12-15(7-9-23-20)26-10-8-18-17-5-1-2-6-19(17)25-21(18)14-26/h1-7,9,11-12,25H,8,10,13-14H2,(H,24,27)
• InChIKey: QRDMHHYLAIPHGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-4-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}pyridine-2-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-4-{1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}pyridine-2-carboxamide
• 别名: N-(2-furylmethyl)-4-(1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.3363
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8347116
• LogD (pH = 7.4): 2.8908577
• Log P: 2.8916285
• 摩尔折射率: 107.8225 cm^3
• 极化性: 41.210754 Å^3
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.15
• LOG S: -2.9
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 4