N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 662823
• 分子式: C18H17N5OS
• 平均质量: 351.42548
• 单一同位素质量: 351.11538119
• SMILES: n1c(sc2c1CCC2)CCNC(=O)c1cnc(nc1)c1cnccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)NCCc1sc2c(n1)CCC2
• InChI: InChI=1S/C18H17N5OS/c24-18(20-8-6-16-23-14-4-1-5-15(14)25-16)13-10-21-17(22-11-13)12-3-2-7-19-9-12/h2-3,7,9-11H,1,4-6,8H2,(H,20,24)
• InChIKey: FYYNBCKXDMSIDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.094146
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8882803
• LogD (pH = 7.4): 1.8972876
• Log P: 1.8974044
• 摩尔折射率: 106.1945 cm^3
• 极化性: 36.455223 Å^3
• 极化表面积: 80.66 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: 1.48
• LOG S: -3.03
• 极化表面积: 80.66 Å^2
• 可自由旋转的化学键: 5