N-{[4-(aminomethyl)phenyl]methyl}-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 408544
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: c1(sc(nc1)CN1CCCC1)C(=O)NCc1ccc(cc1)CN
• Canonical SMILES: NCc1ccc(cc1)CNC(=O)c1cnc(s1)CN1CCCC1
• InChI: InChI=1S/C17H22N4OS/c18-9-13-3-5-14(6-4-13)10-20-17(22)15-11-19-16(23-15)12-21-7-1-2-8-21/h3-6,11H,1-2,7-10,12,18H2,(H,20,22)
• InChIKey: VURNDZARIUXNMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(aminomethyl)phenyl]methyl}-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-{[4-(aminomethyl)phenyl]methyl}-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• 别名: N-[4-(aminomethyl)benzyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.436105
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9363165
• LogD (pH = 7.4): -0.99195045
• Log P: 1.1093966
• 摩尔折射率: 93.5223 cm^3
• 极化性: 35.75737 Å^3
• 极化表面积: 71.25 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: 4
• 质子供体: 2
• Log P: 1.38
• LOG S: -2.79
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6