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

• ChemBase编号: 753398
• 分子式: C16H15N5O3
• 平均质量: 325.322
• 单一同位素质量: 325.11748937
• SMILES: C(=O)(c1c(nc(nc1)c1cnccc1)O)N(C(c1nocc1)C)C
• Canonical SMILES: CN(C(=O)c1cnc(nc1O)c1cccnc1)C(c1nocc1)C
• InChI: InChI=1S/C16H15N5O3/c1-10(13-5-7-24-20-13)21(2)16(23)12-9-18-14(19-15(12)22)11-4-3-6-17-8-11/h3-10H,1-2H3,(H,18,19,22)
• InChIKey: MUCOGKFATYSMFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-(1-isoxazol-3-ylethyl)-N-methyl-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.737675
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2747447
• LogD (pH = 7.4): 2.2824237
• Log P: 2.2827206
• 摩尔折射率: 97.169 cm^3
• 极化性: 32.513535 Å^3
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.55
• LOG S: -2.41
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 4