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

• ChemBase编号: 863148
• 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)c1ncccc1)c2
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)NC(=O)c1ccccn1)Cc1ccsc1
• InChI: InChI=1S/C21H19N3O2S/c25-20(11-15-7-10-27-14-15)24-9-6-16-4-5-18(12-17(16)13-24)23-21(26)19-3-1-2-8-22-19/h1-5,7-8,10,12,14H,6,9,11,13H2,(H,23,26)
• InChIKey: ICSMVXJCAQUOAK-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-2-carboxamide
• IUPAC传统名: N-{2-[2-(thiophen-3-yl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl}pyridine-2-carboxamide
• 别名: N-{2-[2-(3-thienyl)acetyl]-1,2,3,4-tetrahydro-7-isoquinolinyl}-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.674995
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0562658
• LogD (pH = 7.4): 3.0562677
• Log P: 3.05627
• 摩尔折射率: 107.0138 cm^3
• 极化性: 39.970554 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.13
• LOG S: -5.2
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4