2-chloro-4-{2-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}benzamide

• ChemBase编号: 716595
• 分子式: C15H14ClN3O
• 平均质量: 287.74416
• 单一同位素质量: 287.08253976
• SMILES: c1(c2c(nc(n1)C)CCC2)c1cc(c(C(=O)N)cc1)Cl
• Canonical SMILES: Cc1nc2CCCc2c(n1)c1ccc(c(c1)Cl)C(=O)N
• InChI: InChI=1S/C15H14ClN3O/c1-8-18-13-4-2-3-11(13)14(19-8)9-5-6-10(15(17)20)12(16)7-9/h5-7H,2-4H2,1H3,(H2,17,20)
• InChIKey: QXSFEEDJZNAUTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-{2-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}benzamide
• IUPAC传统名: 2-chloro-4-{2-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}benzamide
• 别名: 2-chloro-4-(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 12.867564
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8176227
• LogD (pH = 7.4): 2.8196938
• Log P: 2.8197212
• 摩尔折射率: 78.4515 cm^3
• 极化性: 30.60475 Å^3
• 极化表面积: 68.87 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.55
• LOG S: -2.62
• 极化表面积: 68.87 Å^2
• 可自由旋转的化学键: 2