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

• ChemBase编号: 658600
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1c(nc(c2c1CCC2)C)CCNC(=O)Nc1c(cc(C#N)cc1)CC
• Canonical SMILES: N#Cc1ccc(c(c1)CC)NC(=O)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C20H23N5O/c1-3-15-11-14(12-21)7-8-17(15)25-20(26)22-10-9-19-23-13(2)16-5-4-6-18(16)24-19/h7-8,11H,3-6,9-10H2,1-2H3,(H2,22,25,26)
• InChIKey: IPSGSFJTOPAQKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.386325
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5780525
• LogD (pH = 7.4): 3.578387
• Log P: 3.5783918
• 摩尔折射率: 102.3941 cm^3
• 极化性: 37.829174 Å^3
• 极化表面积: 90.7 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: 3.65
• LOG S: -5.13
• 极化表面积: 90.7 Å^2
• 可自由旋转的化学键: 5