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

• ChemBase编号: 379390
• 分子式: C18H23N7O3
• 平均质量: 385.42032
• 单一同位素质量: 385.18623763
• SMILES: c1(C(=O)N2CCC(C(=O)N3CCCC3)CC2)c(nc(nc1)Cn1ncnc1)O
• Canonical SMILES: O=C(N1CCCC1)C1CCN(CC1)C(=O)c1cnc(nc1O)Cn1cncn1
• InChI: InChI=1S/C18H23N7O3/c26-16-14(9-20-15(22-16)10-25-12-19-11-21-25)18(28)24-7-3-13(4-8-24)17(27)23-5-1-2-6-23/h9,11-13H,1-8,10H2,(H,20,22,26)
• InChIKey: PVFCZJHOPABSHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.772188
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.18367998
• LogD (pH = 7.4): 0.18371408
• Log P: 0.18389599
• 摩尔折射率: 113.6278 cm^3
• 极化性: 37.56384 Å^3
• 极化表面积: 117.34 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: 7
• 质子供体: 1
• Log P: -1.84
• LOG S: -1.75
• 极化表面积: 117.34 Å^2
• 可自由旋转的化学键: 4