N-ethyl-6-methyl-4-(4-methyl-1H-imidazol-2-yl)-N-(2-methylprop-2-en-1-yl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 537397
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: C1(=C(NC(=O)NC1c1nc(c[nH]1)C)C)C(=O)N(CC(=C)C)CC
• Canonical SMILES: CCN(C(=O)C1=C(C)NC(=O)NC1c1[nH]cc(n1)C)CC(=C)C
• InChI: InChI=1S/C16H23N5O2/c1-6-21(8-9(2)3)15(22)12-11(5)19-16(23)20-13(12)14-17-7-10(4)18-14/h7,13H,2,6,8H2,1,3-5H3,(H,17,18)(H2,19,20,23)
• InChIKey: JUXZDDQATNYXOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-methyl-4-(4-methyl-1H-imidazol-2-yl)-N-(2-methylprop-2-en-1-yl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: N-ethyl-4-methyl-6-(4-methyl-1H-imidazol-2-yl)-N-(2-methylprop-2-en-1-yl)-2-oxo-3,6-dihydro-1H-pyrimidine-5-carboxamide
• 别名: N-ethyl-6-methyl-4-(4-methyl-1H-imidazol-2-yl)-N-(2-methylprop-2-en-1-yl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.132368
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.79106545
• LogD (pH = 7.4): -0.298341
• Log P: -0.2856486
• 摩尔折射率: 88.6735 cm^3
• 极化性: 33.367233 Å^3
• 极化表面积: 90.12 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: 1.89
• LOG S: -3.12
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 5