4-methyl-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}-1,3-thiazole-5-carboxamide

• ChemBase编号: 554675
• 分子式: C20H20N4OS
• 平均质量: 364.464
• 单一同位素质量: 364.13578228
• SMILES: c1(C(=O)NCc2c(N3Cc4c(CC3)cccc4)nccc2)c(ncs1)C
• Canonical SMILES: O=C(c1scnc1C)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H20N4OS/c1-14-18(26-13-23-14)20(25)22-11-16-7-4-9-21-19(16)24-10-8-15-5-2-3-6-17(15)12-24/h2-7,9,13H,8,10-12H2,1H3,(H,22,25)
• InChIKey: WATNXBRGNWCZQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}-4-methyl-1,3-thiazole-5-carboxamide
• 别名: N-{[2-(3,4-dihydro-2(1H)-isoquinolinyl)-3-pyridinyl]methyl}-4-methyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.365415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2816544
• LogD (pH = 7.4): 2.9220905
• Log P: 2.9438283
• 摩尔折射率: 104.7371 cm^3
• 极化性: 38.696815 Å^3
• 极化表面积: 58.12 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: 3.36
• LOG S: -5.57
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4