1,3-dimethyl-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 677927
• 分子式: C15H16F3N5O3
• 平均质量: 371.3144496
• 单一同位素质量: 371.12052406
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCCc1nc(C(F)(F)F)cc(n1)C)C
• Canonical SMILES: Cc1nc(CCNC(=O)c2cc(=O)n(c(=O)n2C)C)nc(c1)C(F)(F)F
• InChI: InChI=1S/C15H16F3N5O3/c1-8-6-10(15(16,17)18)21-11(20-8)4-5-19-13(25)9-7-12(24)23(3)14(26)22(9)2/h6-7H,4-5H2,1-3H3,(H,19,25)
• InChIKey: IGBFITUGJNXUTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: 1,3-dimethyl-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-2,6-dioxopyrimidine-4-carboxamide
• 别名: 1,3-dimethyl-N-{2-[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.202316
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7992701
• LogD (pH = 7.4): 0.7992874
• Log P: 0.7992883
• 摩尔折射率: 85.4671 cm^3
• 极化性: 30.957438 Å^3
• 极化表面积: 95.5 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: 5
• 质子供体: 1
• Log P: 0.69
• LOG S: -2.5
• 极化表面积: 98.88 Å^2
• 可自由旋转的化学键: 5