4-methyl-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-2-(propan-2-yl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 499213
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCCc1nc2c(c(n1)C)CCC2
• Canonical SMILES: CC(c1sc(c(n1)C)C(=O)NCCc1nc(C)c2c(n1)CCC2)C
• InChI: InChI=1S/C18H24N4OS/c1-10(2)18-21-12(4)16(24-18)17(23)19-9-8-15-20-11(3)13-6-5-7-14(13)22-15/h10H,5-9H2,1-4H3,(H,19,23)
• InChIKey: OQOCIARPKKIXNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-2-(propan-2-yl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-isopropyl-4-methyl-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-1,3-thiazole-5-carboxamide
• 别名: 2-isopropyl-4-methyl-N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.866995
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8745217
• LogD (pH = 7.4): 2.874914
• Log P: 2.8749192
• 摩尔折射率: 95.7951 cm^3
• 极化性: 36.068798 Å^3
• 极化表面积: 67.77 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: 1
• Log P: 2.71
• LOG S: -4.03
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 5