N-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-hydroxy-N-methyl-2-(phenoxymethyl)pyrimidine-5-carboxamide

• ChemBase编号: 821551
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: c1(CN(C(=O)c2c(nc(nc2)COc2ccccc2)O)C)c(onc1C)C
• Canonical SMILES: Oc1nc(COc2ccccc2)ncc1C(=O)N(Cc1c(C)noc1C)C
• InChI: InChI=1S/C19H20N4O4/c1-12-16(13(2)27-22-12)10-23(3)19(25)15-9-20-17(21-18(15)24)11-26-14-7-5-4-6-8-14/h4-9H,10-11H2,1-3H3,(H,20,21,24)
• InChIKey: NCMDCRWUDOQXMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-hydroxy-N-methyl-2-(phenoxymethyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-hydroxy-N-methyl-2-(phenoxymethyl)pyrimidine-5-carboxamide
• 别名: N-[(3,5-dimethylisoxazol-4-yl)methyl]-4-hydroxy-N-methyl-2-(phenoxymethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.565758
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8348877
• LogD (pH = 7.4): 2.8346455
• Log P: 2.834934
• 摩尔折射率: 100.2708 cm^3
• 极化性: 36.93815 Å^3
• 极化表面积: 101.58 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: 7
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.6
• 极化表面积: 101.58 Å^2
• 可自由旋转的化学键: 6