N-{2-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}pyridine-4-carboxamide

• ChemBase编号: 534995
• 分子式: C26H26N4O2
• 平均质量: 426.51024
• 单一同位素质量: 426.20557609
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)CN1Cc2c(CC1)ccc(NC(=O)c1ccncc1)c2
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)CN1CCc2c(C1)cc(cc2)NC(=O)c1ccncc1
• InChI: InChI=1S/C26H26N4O2/c1-17-23-14-22(32-2)5-6-24(23)29-25(17)16-30-12-9-18-3-4-21(13-20(18)15-30)28-26(31)19-7-10-27-11-8-19/h3-8,10-11,13-14,29H,9,12,15-16H2,1-2H3,(H,28,31)
• InChIKey: ABAWCMZYEXSUQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}pyridine-4-carboxamide
• IUPAC传统名: N-{2-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl}pyridine-4-carboxamide
• 别名: N-{2-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-1,2,3,4-tetrahydro-7-isoquinolinyl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.353124
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.735942
• LogD (pH = 7.4): 3.4445047
• Log P: 3.9277298
• 摩尔折射率: 128.3679 cm^3
• 极化性: 49.22494 Å^3
• 极化表面积: 70.25 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: 4
• 质子供体: 2
• Log P: 4.24
• LOG S: -5.0
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 4