N-cyclopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 766597
• 分子式: C13H15N5O3
• 平均质量: 289.2899
• 单一同位素质量: 289.11748937
• SMILES: c1(C(=O)N(Cc2n(ccn2)C)C2CC2)cc(=O)[nH]c(=O)[nH]1
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)N(C1CC1)Cc1nccn1C
• InChI: InChI=1S/C13H15N5O3/c1-17-5-4-14-10(17)7-18(8-2-3-8)12(20)9-6-11(19)16-13(21)15-9/h4-6,8H,2-3,7H2,1H3,(H2,15,16,19,21)
• InChIKey: YCHSOCBOXOTOPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-N-[(1-methylimidazol-2-yl)methyl]-2,6-dioxo-1,3-dihydropyrimidine-4-carboxamide
• 别名: N-cyclopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.813112
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7674819
• LogD (pH = 7.4): -1.2527918
• Log P: -1.2188449
• 摩尔折射率: 73.8925 cm^3
• 极化性: 27.52885 Å^3
• 极化表面积: 96.33 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: 4
• 质子供体: 2
• Log P: -1.47
• LOG S: -1.36
• 极化表面积: 103.85 Å^2
• 可自由旋转的化学键: 4