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

• ChemBase编号: 518238
• 分子式: C14H17N5O
• 平均质量: 271.31768
• 单一同位素质量: 271.14331019
• SMILES: c1(C(=O)NCCc2nc3c(c(n2)C)CCC3)c[nH]nc1
• Canonical SMILES: O=C(c1cn[nH]c1)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C14H17N5O/c1-9-11-3-2-4-12(11)19-13(18-9)5-6-15-14(20)10-7-16-17-8-10/h7-8H,2-6H2,1H3,(H,15,20)(H,16,17)
• InChIKey: SIUASWGNJHYJCU-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)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-1H-pyrazole-4-carboxamide
• 别名: N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.018293
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.82943606
• LogD (pH = 7.4): 0.8196721
• Log P: 0.82992435
• 摩尔折射率: 76.2564 cm^3
• 极化性: 27.894522 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.0
• LOG S: -2.03
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4