N-[(6-chloropyridin-3-yl)methyl]-N-methyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 569763
• 分子式: C16H19ClN4OS
• 平均质量: 350.86626
• 单一同位素质量: 350.09680993
• SMILES: c1(C(=O)N(Cc2cnc(Cl)cc2)C)sc(nc1)CN1CCCC1
• Canonical SMILES: Clc1ccc(cn1)CN(C(=O)c1cnc(s1)CN1CCCC1)C
• InChI: InChI=1S/C16H19ClN4OS/c1-20(10-12-4-5-14(17)18-8-12)16(22)13-9-19-15(23-13)11-21-6-2-3-7-21/h4-5,8-9H,2-3,6-7,10-11H2,1H3
• InChIKey: AOZHVJLIFODRIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-chloropyridin-3-yl)methyl]-N-methyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[(6-chloropyridin-3-yl)methyl]-N-methyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• 别名: N-[(6-chloropyridin-3-yl)methyl]-N-methyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.76098245
• LogD (pH = 7.4): 1.7607691
• Log P: 1.8138536
• 摩尔折射率: 93.6548 cm^3
• 极化性: 35.310455 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.96
• LOG S: -2.58
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5