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

• ChemBase编号: 837433
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: c1(n(ncc1)c1ccccc1)NC(=O)NCCc1nc2c(c(n1)C)CCC2
• Canonical SMILES: O=C(Nc1ccnn1c1ccccc1)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C20H22N6O/c1-14-16-8-5-9-17(16)24-18(23-14)10-12-21-20(27)25-19-11-13-22-26(19)15-6-3-2-4-7-15/h2-4,6-7,11,13H,5,8-10,12H2,1H3,(H2,21,25,27)
• InChIKey: DHBFHEBHVJVPPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.020786
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7736435
• LogD (pH = 7.4): 2.774006
• Log P: 2.7740114
• 摩尔折射率: 104.6453 cm^3
• 极化性: 39.469986 Å^3
• 极化表面积: 84.73 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: 4
• 质子供体: 2
• Log P: 3.3
• LOG S: -4.66
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5