2-methyl-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 687133
• 分子式: C19H19N5OS
• 平均质量: 365.45206
• 单一同位素质量: 365.13103125
• SMILES: n1c(scc1CNC(=O)C1N(Cc2c(C1)cccc2)C)c1ncccn1
• Canonical SMILES: O=C(C1Cc2ccccc2CN1C)NCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C19H19N5OS/c1-24-11-14-6-3-2-5-13(14)9-16(24)18(25)22-10-15-12-26-19(23-15)17-20-7-4-8-21-17/h2-8,12,16H,9-11H2,1H3,(H,22,25)
• InChIKey: UVEJOESUSJYMFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: 2-methyl-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: 2-methyl-N-{[2-(2-pyrimidinyl)-1,3-thiazol-4-yl]methyl}-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.193207
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1573737
• LogD (pH = 7.4): 2.2915335
• Log P: 2.3680112
• 摩尔折射率: 121.7987 cm^3
• 极化性: 38.59271 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: 5
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.98
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4