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

• ChemBase编号: 341669
• 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)NCc1n(cnc1)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CNC(=O)C1=C(C)NC(=O)NC1C)C
• InChI: InChI=1S/C15H23N5O2/c1-9(2)7-20-8-16-5-12(20)6-17-14(21)13-10(3)18-15(22)19-11(13)4/h5,8-10H,6-7H2,1-4H3,(H,17,21)(H2,18,19,22)
• InChIKey: PLEGRDYQKYPWJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.68383
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.92794585
• LogD (pH = 7.4): -0.48520723
• Log P: -0.45268124
• 摩尔折射率: 84.8569 cm^3
• 极化性: 31.772951 Å^3
• 极化表面积: 88.05 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: 3
• 质子供体: 3
• Log P: 0.56
• LOG S: -1.91
• 极化表面积: 88.05 Å^2
• 可自由旋转的化学键: 5