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

• ChemBase编号: 470963
• 分子式: C19H18N4OS
• 平均质量: 350.43742
• 单一同位素质量: 350.12013222
• SMILES: N1(c2c(CNC(=O)c3ncsc3)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1cscn1)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H18N4OS/c24-19(17-12-25-13-22-17)21-10-15-6-3-8-20-18(15)23-9-7-14-4-1-2-5-16(14)11-23/h1-6,8,12-13H,7,9-11H2,(H,21,24)
• InChIKey: RUNDOUXILMTKBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 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}-1,3-thiazole-4-carboxamide
• 别名: N-{[2-(3,4-dihydro-2(1H)-isoquinolinyl)-3-pyridinyl]methyl}-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.346773
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4037113
• LogD (pH = 7.4): 3.044132
• Log P: 3.065869
• 摩尔折射率: 99.9895 cm^3
• 极化性: 36.936314 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: 3.55
• LOG S: -5.11
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4