4-hydroxy-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 842427
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: n1c(c(C(=O)NCCc2nc3c(c(n2)C)CCC3)cnc1c1cnccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1cccnc1)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C20H20N6O2/c1-12-14-5-2-6-16(14)25-17(24-12)7-9-22-19(27)15-11-23-18(26-20(15)28)13-4-3-8-21-10-13/h3-4,8,10-11H,2,5-7,9H2,1H3,(H,22,27)(H,23,26,28)
• InChIKey: GBUOZKZMBFQCAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.751781
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.7074294
• LogD (pH = 7.4): 2.7154562
• Log P: 2.715751
• 摩尔折射率: 114.7819 cm^3
• 极化性: 39.273594 Å^3
• 极化表面积: 113.78 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: 7
• 质子供体: 2
• Log P: 1.85
• LOG S: -3.52
• 极化表面积: 113.78 Å^2
• 可自由旋转的化学键: 5