4-hydroxy-2-methyl-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}pyrimidine-5-carboxamide

• ChemBase编号: 501089
• 分子式: C14H14F3N5O2
• 平均质量: 341.2884696
• 单一同位素质量: 341.10995937
• SMILES: c1(c(nc(nc1)C)O)C(=O)NCCc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: Cc1nc(CCNC(=O)c2cnc(nc2O)C)nc(c1)C(F)(F)F
• InChI: InChI=1S/C14H14F3N5O2/c1-7-5-10(14(15,16)17)22-11(20-7)3-4-18-12(23)9-6-19-8(2)21-13(9)24/h5-6H,3-4H2,1-2H3,(H,18,23)(H,19,21,24)
• InChIKey: BMILLEIJLOYWHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-methyl-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-2-methyl-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}pyrimidine-5-carboxamide
• 别名: 4-hydroxy-2-methyl-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.947677
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.4925215
• LogD (pH = 7.4): 2.4924252
• Log P: 2.4925451
• 摩尔折射率: 79.2964 cm^3
• 极化性: 28.379793 Å^3
• 极化表面积: 100.89 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: 6
• 质子供体: 2
• Log P: 0.89
• LOG S: -2.45
• 极化表面积: 100.89 Å^2
• 可自由旋转的化学键: 5