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

• ChemBase编号: 708173
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: c12n(c(cc(n1)C(=O)NCCc1nc3c(c(n1)C)CCC3)C(C)C)ncn2
• Canonical SMILES: O=C(c1nc2ncnn2c(c1)C(C)C)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C19H23N7O/c1-11(2)16-9-15(25-19-21-10-22-26(16)19)18(27)20-8-7-17-23-12(3)13-5-4-6-14(13)24-17/h9-11H,4-8H2,1-3H3,(H,20,27)
• InChIKey: MXPPVRPPMRTIFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.92178
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2737765
• LogD (pH = 7.4): 2.2741115
• Log P: 2.2741158
• 摩尔折射率: 113.8892 cm^3
• 极化性: 37.730095 Å^3
• 极化表面积: 97.96 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: 6
• 质子供体: 1
• Log P: 1.33
• LOG S: -3.0
• 极化表面积: 97.96 Å^2
• 可自由旋转的化学键: 5