2-{2-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-N,N-bis(propan-2-yl)benzamide

• ChemBase编号: 653048
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: C(=O)(c1c(c2c3c(nc(n2)C)CCC3)cccc1)N(C(C)C)C(C)C
• Canonical SMILES: Cc1nc2CCCc2c(n1)c1ccccc1C(=O)N(C(C)C)C(C)C
• InChI: InChI=1S/C21H27N3O/c1-13(2)24(14(3)4)21(25)17-10-7-6-9-16(17)20-18-11-8-12-19(18)22-15(5)23-20/h6-7,9-10,13-14H,8,11-12H2,1-5H3
• InChIKey: CHJJLUCEUOMPSF-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}-N,N-bis(propan-2-yl)benzamide
• IUPAC传统名: N,N-diisopropyl-2-{2-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}benzamide
• 别名: N,N-diisopropyl-2-(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.246102
• LogD (pH = 7.4): 4.2472496
• Log P: 4.247264
• 摩尔折射率: 101.7749 cm^3
• 极化性: 39.80571 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.65
• LOG S: -3.92
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4