N-{2-[2-(thiophen-3-yl)acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}pyridine-4-carboxamide

• ChemBase编号: 490010
• 分子式: C21H19N3O2S
• 平均质量: 377.45946
• 单一同位素质量: 377.11979786
• SMILES: N1(C(=O)Cc2cscc2)Cc2c(CC1)ccc(NC(=O)c1ccncc1)c2
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)NC(=O)c1ccncc1)Cc1ccsc1
• InChI: InChI=1S/C21H19N3O2S/c25-20(11-15-6-10-27-14-15)24-9-5-16-1-2-19(12-18(16)13-24)23-21(26)17-3-7-22-8-4-17/h1-4,6-8,10,12,14H,5,9,11,13H2,(H,23,26)
• InChIKey: YPDTUWRZYIZPGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -4.9
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 3.78

JChem

• 摩尔折射率: 107.3858 cm^3
• 极化性: 39.96526 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.214957
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6701822
• LogD (pH = 7.4): 2.6704159
• Log P: 2.6704197