4-hydroxy-N-methyl-N-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 341217
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c1(C(=O)N(Cc2noc(c2)C(C)C)C)c(nc(nc1)c1cnccc1)O
• Canonical SMILES: CN(C(=O)c1cnc(nc1O)c1cccnc1)Cc1noc(c1)C(C)C
• InChI: InChI=1S/C18H19N5O3/c1-11(2)15-7-13(22-26-15)10-23(3)18(25)14-9-20-16(21-17(14)24)12-5-4-6-19-8-12/h4-9,11H,10H2,1-3H3,(H,20,21,24)
• InChIKey: VWSAFNMKDJECKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-methyl-N-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-[(5-isopropyl-1,2-oxazol-3-yl)methyl]-N-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-[(5-isopropylisoxazol-3-yl)methyl]-N-methyl-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.740462
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7808821
• LogD (pH = 7.4): 2.7885637
• Log P: 2.7888594
• 摩尔折射率: 106.8204 cm^3
• 极化性: 36.104496 Å^3
• 极化表面积: 105.24 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: 7
• 质子供体: 1
• Log P: 0.44
• LOG S: -2.15
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 5