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

• ChemBase编号: 502660
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCCc1nc2c(c(n1)C)CCC2)C)C
• Canonical SMILES: O=C(CC1C(=O)N(C(=O)N1C)C)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C17H23N5O3/c1-10-11-5-4-6-12(11)20-14(19-10)7-8-18-15(23)9-13-16(24)22(3)17(25)21(13)2/h13H,4-9H2,1-3H3,(H,18,23)
• InChIKey: DKSCKOMPHSUYKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 90.6236 cm^3
• 极化性: 34.497524 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.177337
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.051900122
• LogD (pH = 7.4): 0.052235145
• Log P: 0.052239493

Provided by Chembridge

• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: -0.97
• LOG S: -2.2