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

• ChemBase编号: 546042
• 分子式: C16H19N5O3
• 平均质量: 329.35376
• 单一同位素质量: 329.14878949
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=O)NCCc1nc2c(c(n1)C)CCC2
• Canonical SMILES: Cc1nc(CCNC(=O)c2cn(C)c(=O)[nH]c2=O)nc2c1CCC2
• InChI: InChI=1S/C16H19N5O3/c1-9-10-4-3-5-12(10)19-13(18-9)6-7-17-14(22)11-8-21(2)16(24)20-15(11)23/h8H,3-7H2,1-2H3,(H,17,22)(H,20,23,24)
• InChIKey: HPKBNRGSFBNERF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.9771185
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.16470648
• LogD (pH = 7.4): 0.15393475
• Log P: 0.16518955
• 摩尔折射率: 86.1951 cm^3
• 极化性: 32.420307 Å^3
• 极化表面积: 104.29 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: 5
• 质子供体: 2
• Log P: -0.76
• LOG S: -2.26
• 极化表面积: 109.74 Å^2
• 可自由旋转的化学键: 4