N-[2-(dimethylamino)ethyl]-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 617762
• 分子式: C17H21F3N4O2
• 平均质量: 370.3694496
• 单一同位素质量: 370.16166059
• SMILES: C1(=C(NC(=O)NC1c1c(C(F)(F)F)cccc1)C)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)C1=C(C)NC(=O)NC1c1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C17H21F3N4O2/c1-10-13(15(25)21-8-9-24(2)3)14(23-16(26)22-10)11-6-4-5-7-12(11)17(18,19)20/h4-7,14H,8-9H2,1-3H3,(H,21,25)(H2,22,23,26)
• InChIKey: LNTQUKBJGJHCLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-4-methyl-2-oxo-6-[2-(trifluoromethyl)phenyl]-3,6-dihydro-1H-pyrimidine-5-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.945687
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.070283
• LogD (pH = 7.4): -0.32172146
• Log P: 0.81749344
• 摩尔折射率: 92.6279 cm^3
• 极化性: 33.982227 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: 3
• 质子供体: 3
• Log P: 2.76
• LOG S: -4.26
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 5