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

• ChemBase编号: 622067
• 分子式: C19H19N5OS
• 平均质量: 365.45206
• 单一同位素质量: 365.13103125
• SMILES: c1(c(nns1)C)C(=O)NCc1c(N2Cc3c(CC2)cccc3)nccc1
• Canonical SMILES: O=C(c1snnc1C)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H19N5OS/c1-13-17(26-23-22-13)19(25)21-11-15-7-4-9-20-18(15)24-10-8-14-5-2-3-6-16(14)12-24/h2-7,9H,8,10-12H2,1H3,(H,21,25)
• InChIKey: RLSRSQZDVQTVJI-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}-1,2,3-thiadiazole-5-carboxamide
• IUPAC传统名: N-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}-4-methyl-1,2,3-thiadiazole-5-carboxamide
• 别名: N-{[2-(3,4-dihydro-2(1H)-isoquinolinyl)-3-pyridinyl]methyl}-4-methyl-1,2,3-thiadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.444753
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2116086
• LogD (pH = 7.4): 2.851685
• Log P: 2.873773
• 摩尔折射率: 103.8267 cm^3
• 极化性: 37.866543 Å^3
• 极化表面积: 71.01 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: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -5.27
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4