5-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidin-4-ol

• ChemBase编号: 610710
• 分子式: C19H21N7O3
• 平均质量: 395.41514
• 单一同位素质量: 395.17058757
• SMILES: c1(C(=O)N2CC(OCc3cnccc3)CCC2)c(nc(nc1)Cn1ncnc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)Cn1cncn1)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C19H21N7O3/c27-18-16(8-22-17(24-18)10-26-13-21-12-23-26)19(28)25-6-2-4-15(9-25)29-11-14-3-1-5-20-7-14/h1,3,5,7-8,12-13,15H,2,4,6,9-11H2,(H,22,24,27)
• InChIKey: NLITWVMSOHLLPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidin-4-ol
• IUPAC传统名: 5-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-2-(1,2,4-triazol-1-ylmethyl)pyrimidin-4-ol
• 别名: 5-{[3-(pyridin-3-ylmethoxy)piperidin-1-yl]carbonyl}-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.770089
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.8195174
• LogD (pH = 7.4): 0.8793286
• Log P: 0.8803521
• 摩尔折射率: 116.7997 cm^3
• 极化性: 39.06193 Å^3
• 极化表面积: 119.15 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: 8
• 质子供体: 1
• Log P: -1.61
• LOG S: -0.72
• 极化表面积: 119.15 Å^2
• 可自由旋转的化学键: 6