2-(2-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)acetamide

• ChemBase编号: 699950
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(c(=O)[nH]c(nc1C)CC)CC(=O)NCCc1nc2c(c(n1)C)CCC2
• Canonical SMILES: CCc1nc(C)c(c(=O)[nH]1)CC(=O)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C19H25N5O2/c1-4-16-21-12(3)14(19(26)24-16)10-18(25)20-9-8-17-22-11(2)13-6-5-7-15(13)23-17/h4-10H2,1-3H3,(H,20,25)(H,21,24,26)
• InChIKey: PVSFMSUJBQRAHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)acetamide
• IUPAC传统名: 2-(2-ethyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)acetamide
• 别名: 2-(2-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.187868
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0700468
• LogD (pH = 7.4): 1.0640575
• Log P: 1.0704737
• 摩尔折射率: 99.674 cm^3
• 极化性: 37.39502 Å^3
• 极化表面积: 96.34 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: 5
• 质子供体: 2
• Log P: 1.28
• LOG S: -2.88
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 6