5-{4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine-1-carbonyl}-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidin-4-ol

• ChemBase编号: 645164
• 分子式: C18H22N8O2
• 平均质量: 382.41968
• 单一同位素质量: 382.18657198
• SMILES: c1(C(=O)N2CCC(Cn3c(ncc3)C)CC2)c(nc(nc1)Cn1ncnc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)Cn1cncn1)N1CCC(CC1)Cn1ccnc1C
• InChI: InChI=1S/C18H22N8O2/c1-13-20-4-7-25(13)9-14-2-5-24(6-3-14)18(28)15-8-21-16(23-17(15)27)10-26-12-19-11-22-26/h4,7-8,11-12,14H,2-3,5-6,9-10H2,1H3,(H,21,23,27)
• InChIKey: XIBYJFYDQVMWQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.776292
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.48642144
• LogD (pH = 7.4): 0.3623913
• Log P: 0.6155317
• 摩尔折射率: 114.7205 cm^3
• 极化性: 37.77653 Å^3
• 极化表面积: 114.85 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: 7
• 质子供体: 1
• Log P: -1.86
• LOG S: -1.71
• 极化表面积: 114.85 Å^2
• 可自由旋转的化学键: 5