4,6-dimethyl-N-{3-[methyl(phenyl)amino]propyl}-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 414038
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)NCCCN(c1ccccc1)C
• Canonical SMILES: O=C1NC(C)C(=C(N1)C)C(=O)NCCCN(c1ccccc1)C
• InChI: InChI=1S/C17H24N4O2/c1-12-15(13(2)20-17(23)19-12)16(22)18-10-7-11-21(3)14-8-5-4-6-9-14/h4-6,8-9,12H,7,10-11H2,1-3H3,(H,18,22)(H2,19,20,23)
• InChIKey: YNEGCBFMYUFECN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.7474575
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.2549072
• LogD (pH = 7.4): 0.51840943
• Log P: 0.5230598
• 摩尔折射率: 92.1541 cm^3
• 极化性: 34.31263 Å^3
• 极化表面积: 73.47 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: 2
• 质子供体: 3
• Log P: 3.04
• LOG S: -4.1
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 6