4-hydroxy-N-(oxolan-2-ylmethyl)-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 431093
• 分子式: C15H16N4O3
• 平均质量: 300.31254
• 单一同位素质量: 300.12224039
• SMILES: n1c(c(C(=O)NCC2OCCC2)cnc1c1cnccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1cccnc1)NCC1CCCO1
• InChI: InChI=1S/C15H16N4O3/c20-14(18-8-11-4-2-6-22-11)12-9-17-13(19-15(12)21)10-3-1-5-16-7-10/h1,3,5,7,9,11H,2,4,6,8H2,(H,18,20)(H,17,19,21)
• InChIKey: KGGAADCZTJJTFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-(oxolan-2-ylmethyl)-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-(oxolan-2-ylmethyl)-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-2-pyridin-3-yl-N-(tetrahydrofuran-2-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.749399
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4832149
• LogD (pH = 7.4): 1.490906
• Log P: 1.4911973
• 摩尔折射率: 90.5007 cm^3
• 极化性: 30.570421 Å^3
• 极化表面积: 97.23 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: 6
• 质子供体: 2
• Log P: 0.23
• LOG S: -2.9
• 极化表面积: 97.23 Å^2
• 可自由旋转的化学键: 4