4-hydroxy-N-(oxan-4-yl)-2-(pyridin-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 454392
• 分子式: C15H16N4O3
• 平均质量: 300.31254
• 单一同位素质量: 300.12224039
• SMILES: n1c(c(C(=O)NC2CCOCC2)cnc1c1ncccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1ccccn1)NC1CCOCC1
• InChI: InChI=1S/C15H16N4O3/c20-14(18-10-4-7-22-8-5-10)11-9-17-13(19-15(11)21)12-3-1-2-6-16-12/h1-3,6,9-10H,4-5,7-8H2,(H,18,20)(H,17,19,21)
• InChIKey: JIVGPIWLQDWBAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-(oxan-4-yl)-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-(oxan-4-yl)-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-2-pyridin-2-yl-N-(tetrahydro-2H-pyran-4-yl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.621935
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4757864
• LogD (pH = 7.4): 1.4755689
• Log P: 1.4758222
• 摩尔折射率: 90.3495 cm^3
• 极化性: 30.576958 Å^3
• 极化表面积: 97.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.38
• LOG S: -1.72
• 极化表面积: 97.23 Å^2
• 可自由旋转的化学键: 3