4-(2,2-dimethylpropyl)-N-[(2-methoxyphenyl)methyl]-N,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 518178
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C1(=C(NC(=O)NC1CC(C)(C)C)C)C(=O)N(Cc1c(OC)cccc1)C
• Canonical SMILES: COc1ccccc1CN(C(=O)C1=C(C)NC(=O)NC1CC(C)(C)C)C
• InChI: InChI=1S/C20H29N3O3/c1-13-17(15(11-20(2,3)4)22-19(25)21-13)18(24)23(5)12-14-9-7-8-10-16(14)26-6/h7-10,15H,11-12H2,1-6H3,(H2,21,22,25)
• InChIKey: DZMPXYDCDPOZSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,2-dimethylpropyl)-N-[(2-methoxyphenyl)methyl]-N,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: 4-(2,2-dimethylpropyl)-N-[(2-methoxyphenyl)methyl]-N,6-dimethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
• 别名: 4-(2,2-dimethylpropyl)-N-(2-methoxybenzyl)-N,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.748656
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8979696
• LogD (pH = 7.4): 1.8979688
• Log P: 1.8979704
• 摩尔折射率: 102.8923 cm^3
• 极化性: 39.367874 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 3.97
• LOG S: -5.21
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6