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

• ChemBase编号: 662759
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: c1(nc(cs1)CNC(=O)C(N1CCCC1)c1cnccc1)N(C)C
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)NCc1csc(n1)N(C)C
• InChI: InChI=1S/C17H23N5OS/c1-21(2)17-20-14(12-24-17)11-19-16(23)15(22-8-3-4-9-22)13-6-5-7-18-10-13/h5-7,10,12,15H,3-4,8-9,11H2,1-2H3,(H,19,23)
• InChIKey: UYECZGDKMRQRCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.139855
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.031883806
• LogD (pH = 7.4): 1.3242656
• Log P: 1.4664723
• 摩尔折射率: 95.7343 cm^3
• 极化性: 36.515926 Å^3
• 极化表面积: 61.36 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: 1
• Log P: -0.03
• LOG S: -1.7
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6