1-[2-(4-{[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol

• ChemBase编号: 703350
• 分子式: C18H27N7O2
• 平均质量: 373.45268
• 单一同位素质量: 373.22262314
• SMILES: n1c(N2CCC(Cc3n(c(nn3)CO)C)CC2)nccc1N1CC(CC1)O
• Canonical SMILES: OCc1nnc(n1C)CC1CCN(CC1)c1nccc(n1)N1CCC(C1)O
• InChI: InChI=1S/C18H27N7O2/c1-23-16(21-22-17(23)12-26)10-13-3-7-24(8-4-13)18-19-6-2-15(20-18)25-9-5-14(27)11-25/h2,6,13-14,26-27H,3-5,7-12H2,1H3
• InChIKey: QUJDCOZBLXJJDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-{[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol
• IUPAC传统名: 1-[2-(4-{[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol
• 别名: 1-[2-(4-{[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.797485
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.322949
• LogD (pH = 7.4): -0.28599522
• Log P: -0.17089397
• 摩尔折射率: 105.7205 cm^3
• 极化性: 38.12514 Å^3
• 极化表面积: 103.43 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: -0.83
• LOG S: -2.52
• 极化表面积: 103.43 Å^2
• 可自由旋转的化学键: 5