{4-methyl-5-[(1-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}piperidin-4-yl)methyl]-4H-1,2,4-triazol-3-yl}methanol

• ChemBase编号: 595156
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: n1(c(nnc1CO)CC1CCN(Cc2nc(ncc2)C(C)C)CC1)C
• Canonical SMILES: OCc1nnc(n1C)CC1CCN(CC1)Cc1ccnc(n1)C(C)C
• InChI: InChI=1S/C18H28N6O/c1-13(2)18-19-7-4-15(20-18)11-24-8-5-14(6-9-24)10-16-21-22-17(12-25)23(16)3/h4,7,13-14,25H,5-6,8-12H2,1-3H3
• InChIKey: RJMKWUPQLVVBTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.839787
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8554186
• LogD (pH = 7.4): 0.6385097
• Log P: 0.8525373
• 摩尔折射率: 99.5912 cm^3
• 极化性: 37.349377 Å^3
• 极化表面积: 79.96 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: 6
• 质子供体: 1
• Log P: -0.56
• LOG S: -1.53
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 6