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

• ChemBase编号: 776189
• 分子式: C20H21N5OS
• 平均质量: 379.47864
• 单一同位素质量: 379.14668132
• SMILES: c1(nc(sc1)NC)C(=O)NCc1c(N2Cc3c(CC2)cccc3)nccc1
• Canonical SMILES: CNc1scc(n1)C(=O)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H21N5OS/c1-21-20-24-17(13-27-20)19(26)23-11-15-7-4-9-22-18(15)25-10-8-14-5-2-3-6-16(14)12-25/h2-7,9,13H,8,10-12H2,1H3,(H,21,24)(H,23,26)
• InChIKey: JYWDOIFTWQCRSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.617528
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.560732
• LogD (pH = 7.4): 3.20116
• Log P: 3.222897
• 摩尔折射率: 109.6566 cm^3
• 极化性: 39.914433 Å^3
• 极化表面积: 70.15 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: 1.9
• LOG S: -3.59
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5