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

• ChemBase编号: 373860
• 分子式: C18H17N5OS
• 平均质量: 351.42548
• 单一同位素质量: 351.11538119
• SMILES: c1(nc(cs1)CNC(=O)[C@@H]1NCc2c(C1)cccc2)c1nccnc1
• Canonical SMILES: O=C([C@@H]1NCc2c(C1)cccc2)NCc1csc(n1)c1cnccn1
• InChI: InChI=1S/C18H17N5OS/c24-17(15-7-12-3-1-2-4-13(12)8-21-15)22-9-14-11-25-18(23-14)16-10-19-5-6-20-16/h1-6,10-11,15,21H,7-9H2,(H,22,24)/t15-/m1/s1
• InChIKey: ZYMLIQAZGMZHLX-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: (3R)-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• 别名: (3R)-N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.10878
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1991254
• LogD (pH = 7.4): 0.5220246
• Log P: 1.1181697
• 摩尔折射率: 104.879 cm^3
• 极化性: 37.40986 Å^3
• 极化表面积: 79.8 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: 2
• Log P: 1.15
• LOG S: -2.75
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 4