4-hydroxy-N-[1-(4-methylpyridin-2-yl)propyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 598934
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: n1c(c(C(=O)NC(c2nccc(c2)C)CC)cnc1c1cnccc1)O
• Canonical SMILES: CCC(c1nccc(c1)C)NC(=O)c1cnc(nc1O)c1cccnc1
• InChI: InChI=1S/C19H19N5O2/c1-3-15(16-9-12(2)6-8-21-16)23-18(25)14-11-22-17(24-19(14)26)13-5-4-7-20-10-13/h4-11,15H,3H2,1-2H3,(H,23,25)(H,22,24,26)
• InChIKey: SKZNYZSUXUEZGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-[1-(4-methylpyridin-2-yl)propyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-[1-(4-methylpyridin-2-yl)propyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-[1-(4-methylpyridin-2-yl)propyl]-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.743625
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.257586
• LogD (pH = 7.4): 3.341795
• Log P: 3.3431752
• 摩尔折射率: 108.2386 cm^3
• 极化性: 37.34886 Å^3
• 极化表面积: 100.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.16
• LOG S: -2.29
• 极化表面积: 100.89 Å^2
• 可自由旋转的化学键: 5