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

• ChemBase编号: 390379
• 分子式: C21H22N4OS
• 平均质量: 378.49058
• 单一同位素质量: 378.15143234
• SMILES: c1(nc(cs1)CCNC(=O)C1N(Cc2c(C1)cccc2)C)c1cnccc1
• Canonical SMILES: O=C(C1Cc2ccccc2CN1C)NCCc1csc(n1)c1cccnc1
• InChI: InChI=1S/C21H22N4OS/c1-25-13-17-6-3-2-5-15(17)11-19(25)20(26)23-10-8-18-14-27-21(24-18)16-7-4-9-22-12-16/h2-7,9,12,14,19H,8,10-11,13H2,1H3,(H,23,26)
• InChIKey: GNTXZHVDODZSJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.121338
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0448041
• LogD (pH = 7.4): 2.423205
• Log P: 2.5700524
• 摩尔折射率: 117.402 cm^3
• 极化性: 41.971645 Å^3
• 极化表面积: 58.12 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.83
• 极化表面积: 58.12 Å^2