2-(pyridin-4-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 500845
• 分子式: C18H18N6OS
• 平均质量: 366.44012
• 单一同位素质量: 366.12628023
• SMILES: c1(nc(cs1)CNC(=O)c1cnc(nc1)c1ccncc1)N1CCCC1
• Canonical SMILES: O=C(c1cnc(nc1)c1ccncc1)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C18H18N6OS/c25-17(14-9-20-16(21-10-14)13-3-5-19-6-4-13)22-11-15-12-26-18(23-15)24-7-1-2-8-24/h3-6,9-10,12H,1-2,7-8,11H2,(H,22,25)
• InChIKey: LIWTYACAFJPKCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-4-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-(pyridin-4-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}pyrimidine-5-carboxamide
• 别名: 2-pyridin-4-yl-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.930956
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.909643
• LogD (pH = 7.4): 1.9119469
• Log P: 1.9119775
• 摩尔折射率: 110.6933 cm^3
• 极化性: 37.755234 Å^3
• 极化表面积: 83.9 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: 5
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.45
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 5