2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)acetamide

• ChemBase编号: 428984
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)NCCc1nc2c(c(n1)C)CCC2
• Canonical SMILES: O=C(Cn1cc(C)c(=O)[nH]c1=O)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C17H21N5O3/c1-10-8-22(17(25)21-16(10)24)9-15(23)18-7-6-14-19-11(2)12-4-3-5-13(12)20-14/h8H,3-7,9H2,1-2H3,(H,18,23)(H,21,24,25)
• InChIKey: XWCPZUFEENIHRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)acetamide
• IUPAC传统名: 2-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)acetamide
• 别名: N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-2-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.001413
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.50552726
• LogD (pH = 7.4): 0.50479954
• Log P: 0.5058805
• 摩尔折射率: 90.5625 cm^3
• 极化性: 34.2491 Å^3
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.06
• LOG S: -3.06
• 极化表面积: 109.74 Å^2
• 可自由旋转的化学键: 5