4-(4-chlorophenyl)-N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}butanamide

• ChemBase编号: 523903
• 分子式: C18H20ClN3O
• 平均质量: 329.8239
• 单一同位素质量: 329.12948996
• SMILES: n1c2c(cnc1CNC(=O)CCCc1ccc(Cl)cc1)CCC2
• Canonical SMILES: O=C(NCc1ncc2c(n1)CCC2)CCCc1ccc(cc1)Cl
• InChI: InChI=1S/C18H20ClN3O/c19-15-9-7-13(8-10-15)3-1-6-18(23)21-12-17-20-11-14-4-2-5-16(14)22-17/h7-11H,1-6,12H2,(H,21,23)
• InChIKey: YERGMQGCJBVKBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenyl)-N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}butanamide
• IUPAC传统名: 4-(4-chlorophenyl)-N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}butanamide
• 别名: 4-(4-chlorophenyl)-N-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylmethyl)butanamide

理论计算性质

JChem

• Acid pKa: 12.58712
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6124082
• LogD (pH = 7.4): 3.6124277
• Log P: 3.6124306
• 摩尔折射率: 91.3363 cm^3
• 极化性: 35.051884 Å^3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 6