3-[1-methyl-3-(pyridin-3-yl)-1H-pyrazol-5-yl]-1-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)urea

• ChemBase编号: 525911
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: c1(cc(nn1C)c1cnccc1)NC(=O)NCCc1nc2c(c(n1)C)CCC2
• Canonical SMILES: O=C(Nc1cc(nn1C)c1cccnc1)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C20H23N7O/c1-13-15-6-3-7-16(15)24-18(23-13)8-10-22-20(28)25-19-11-17(26-27(19)2)14-5-4-9-21-12-14/h4-5,9,11-12H,3,6-8,10H2,1-2H3,(H2,22,25,28)
• InChIKey: AWFWOMCXASBCOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.269467
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9140127
• LogD (pH = 7.4): 1.9324936
• Log P: 1.9327358
• 摩尔折射率: 117.7943 cm^3
• 极化性: 41.017414 Å^3
• 极化表面积: 97.62 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: 5
• 质子供体: 2
• Log P: 1.97
• LOG S: -3.63
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 5