N-{2-[3-(1H-indol-3-yl)propanoyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}pyridine-2-carboxamide

• ChemBase编号: 629341
• 分子式: C26H24N4O2
• 平均质量: 424.49436
• 单一同位素质量: 424.18992603
• SMILES: N1(C(=O)CCc2c[nH]c3c2cccc3)Cc2c(CC1)ccc(NC(=O)c1ncccc1)c2
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)NC(=O)c1ccccn1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C26H24N4O2/c31-25(11-9-19-16-28-23-6-2-1-5-22(19)23)30-14-12-18-8-10-21(15-20(18)17-30)29-26(32)24-7-3-4-13-27-24/h1-8,10,13,15-16,28H,9,11-12,14,17H2,(H,29,32)
• InChIKey: XIDQLWXAHIOOCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(1H-indol-3-yl)propanoyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}pyridine-2-carboxamide
• IUPAC传统名: N-{2-[3-(1H-indol-3-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-7-yl}pyridine-2-carboxamide
• 别名: N-{2-[3-(1H-indol-3-yl)propanoyl]-1,2,3,4-tetrahydro-7-isoquinolinyl}-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.674855
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.8191545
• LogD (pH = 7.4): 3.8191564
• Log P: 3.8191586
• 摩尔折射率: 125.5955 cm^3
• 极化性: 48.382065 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.83
• LOG S: -6.26
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5