2-[3,5-bis(trifluoromethyl)phenyl]-N-(butan-2-yl)-4-hydroxy-N-methylpyrimidine-5-carboxamide

• ChemBase编号: 519949
• 分子式: C18H17F6N3O2
• 平均质量: 421.3368992
• 单一同位素质量: 421.12249612
• SMILES: c1(C(=O)N(C(CC)C)C)c(nc(nc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)O
• Canonical SMILES: CCC(N(C(=O)c1cnc(nc1O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C)C
• InChI: InChI=1S/C18H17F6N3O2/c1-4-9(2)27(3)16(29)13-8-25-14(26-15(13)28)10-5-11(17(19,20)21)7-12(6-10)18(22,23)24/h5-9H,4H2,1-3H3,(H,25,26,28)
• InChIKey: AIFFHZVOXSTCHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3,5-bis(trifluoromethyl)phenyl]-N-(butan-2-yl)-4-hydroxy-N-methylpyrimidine-5-carboxamide
• IUPAC传统名: 2-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-N-methyl-N-(sec-butyl)pyrimidine-5-carboxamide
• 别名: 2-[3,5-bis(trifluoromethyl)phenyl]-N-(sec-butyl)-4-hydroxy-N-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.777692
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.653965
• LogD (pH = 7.4): 5.6537914
• Log P: 5.6539683
• 摩尔折射率: 104.9384 cm^3
• 极化性: 33.959915 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.34
• LOG S: -5.98
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 6