4,6-dimethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-oxo-N-(propan-2-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 775898
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)N(Cc1n(ccn1)C)C(C)C
• Canonical SMILES: O=C1NC(C)C(=C(N1)C)C(=O)N(C(C)C)Cc1nccn1C
• InChI: InChI=1S/C15H23N5O2/c1-9(2)20(8-12-16-6-7-19(12)5)14(21)13-10(3)17-15(22)18-11(13)4/h6-7,9-10H,8H2,1-5H3,(H2,17,18,22)
• InChIKey: NVMSAMRCYNOKSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-oxo-N-(propan-2-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: N-isopropyl-4,6-dimethyl-N-[(1-methylimidazol-2-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
• 别名: N-isopropyl-4,6-dimethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.737489
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0952023
• LogD (pH = 7.4): -0.56441236
• Log P: -0.54676
• 摩尔折射率: 84.6263 cm^3
• 极化性: 31.77401 Å^3
• 极化表面积: 79.26 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: 3
• 质子供体: 2
• Log P: 0.88
• LOG S: -2.18
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4