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

• ChemBase编号: 689921
• 分子式: C15H15N3O
• 平均质量: 253.2991
• 单一同位素质量: 253.12151212
• SMILES: c1(c2c(nc(n1)C)CCC2)c1c(C(=O)N)cccc1
• Canonical SMILES: Cc1nc2CCCc2c(n1)c1ccccc1C(=O)N
• InChI: InChI=1S/C15H15N3O/c1-9-17-13-8-4-7-12(13)14(18-9)10-5-2-3-6-11(10)15(16)19/h2-3,5-6H,4,7-8H2,1H3,(H2,16,19)
• InChIKey: BKUNTCRJHSYPSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 28.734589 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
• Acid pKa: 14.695137
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2543542
• LogD (pH = 7.4): 2.2555182
• Log P: 2.2555332
• 摩尔折射率: 73.6467 cm^3

Provided by Chembridge

• 极化表面积: 68.87 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.07