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

• ChemBase编号: 444619
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: n1c(nc(c2c1CCC2)C)CCNC(=O)c1cnc(nc1)c1cnccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C20H20N6O/c1-13-16-5-2-6-17(16)26-18(25-13)7-9-22-20(27)15-11-23-19(24-12-15)14-4-3-8-21-10-14/h3-4,8,10-12H,2,5-7,9H2,1H3,(H,22,27)
• InChIKey: WYUIGKCCKIFOMH-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)-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-2-(3-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.093752
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7101665
• LogD (pH = 7.4): 1.7187153
• Log P: 1.7188264
• 摩尔折射率: 112.4875 cm^3
• 极化性: 38.650467 Å^3
• 极化表面积: 93.55 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: 1.51
• LOG S: -3.12
• 极化表面积: 93.55 Å^2
• 可自由旋转的化学键: 5