3-(pyridin-4-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}propanamide

• ChemBase编号: 561726
• 分子式: C16H20N4OS
• 平均质量: 316.4212
• 单一同位素质量: 316.13578228
• SMILES: c1(nc(cs1)CNC(=O)CCc1ccncc1)N1CCCC1
• Canonical SMILES: O=C(CCc1ccncc1)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C16H20N4OS/c21-15(4-3-13-5-7-17-8-6-13)18-11-14-12-22-16(19-14)20-9-1-2-10-20/h5-8,12H,1-4,9-11H2,(H,18,21)
• InChIKey: HAWPKCXNNYSRMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(pyridin-4-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}propanamide
• IUPAC传统名: 3-(pyridin-4-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}propanamide
• 别名: 3-pyridin-4-yl-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.982749
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8005086
• LogD (pH = 7.4): 1.9157071
• Log P: 1.9174529
• 摩尔折射率: 87.2703 cm^3
• 极化性: 33.15348 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.1
• LOG S: -1.43
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6