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

• ChemBase编号: 316360
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: n1c(c(C(=O)NCCCCC)cnc1c1ncccc1)O
• Canonical SMILES: CCCCCNC(=O)c1cnc(nc1O)c1ccccn1
• InChI: InChI=1S/C15H18N4O2/c1-2-3-5-9-17-14(20)11-10-18-13(19-15(11)21)12-7-4-6-8-16-12/h4,6-8,10H,2-3,5,9H2,1H3,(H,17,20)(H,18,19,21)
• InChIKey: MPKQKECZKJUCAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-pentyl-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-pentyl-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-pentyl-2-pyridin-2-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.622912
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.245028
• LogD (pH = 7.4): 3.244811
• Log P: 3.2450638
• 摩尔折射率: 90.3486 cm^3
• 极化性: 30.584618 Å^3
• 极化表面积: 88.0 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: 5
• 质子供体: 2
• Log P: 2.34
• LOG S: -3.29
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 6