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

• ChemBase编号: 325664
• 分子式: C19H27N7O2
• 平均质量: 385.46338
• 单一同位素质量: 385.22262314
• SMILES: C1(=C(NC(=O)NC1c1c(nc[nH]1)C)C)C(=O)N(CCCn1nc(cc1C)C)C
• Canonical SMILES: O=C1NC(=C(C(N1)c1[nH]cnc1C)C(=O)N(CCCn1nc(cc1C)C)C)C
• InChI: InChI=1S/C19H27N7O2/c1-11-9-12(2)26(24-11)8-6-7-25(5)18(27)15-13(3)22-19(28)23-17(15)16-14(4)20-10-21-16/h9-10,17H,6-8H2,1-5H3,(H,20,21)(H2,22,23,28)
• InChIKey: OBFIWVBJJPQCFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.400461
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.0260458
• LogD (pH = 7.4): -1.3394979
• Log P: -1.3019501
• 摩尔折射率: 118.5546 cm^3
• 极化性: 39.87301 Å^3
• 极化表面积: 107.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.62
• LOG S: -2.54
• 极化表面积: 107.94 Å^2
• 可自由旋转的化学键: 6