N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 582186
• 分子式: C17H20N4OS
• 平均质量: 328.4319
• 单一同位素质量: 328.13578228
• SMILES: c12nc(cn1CCS2)CNC(=O)C1N(Cc2c(C1)cccc2)C
• Canonical SMILES: CN1Cc2ccccc2CC1C(=O)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C17H20N4OS/c1-20-10-13-5-3-2-4-12(13)8-15(20)16(22)18-9-14-11-21-6-7-23-17(21)19-14/h2-5,11,15H,6-10H2,1H3,(H,18,22)
• InChIKey: WXUHYUZBUSGESL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.47268
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.46135312
• LogD (pH = 7.4): 1.7447823
• Log P: 1.853612
• 摩尔折射率: 92.8674 cm^3
• 极化性: 35.722927 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.54
• LOG S: -2.06
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3