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

• ChemBase编号: 322143
• 分子式: C15H21N5O3
• 平均质量: 319.35894
• 单一同位素质量: 319.16443956
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N(Cc1n(ccn1)C)CCC
• Canonical SMILES: CCCN(C(=O)c1cc(=O)n(c(=O)n1C)C)Cc1nccn1C
• InChI: InChI=1S/C15H21N5O3/c1-5-7-20(10-12-16-6-8-17(12)2)14(22)11-9-13(21)19(4)15(23)18(11)3/h6,8-9H,5,7,10H2,1-4H3
• InChIKey: GZPMSLFTGCTZLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.90629965
• LogD (pH = 7.4): -0.3753869
• Log P: -0.3577269
• 摩尔折射率: 85.7473 cm^3
• 极化性: 31.891169 Å^3
• 极化表面积: 78.75 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: 4
• 质子供体: 0
• Log P: 0.33
• LOG S: -3.12
• 极化表面积: 82.13 Å^2
• 可自由旋转的化学键: 5