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

• ChemBase编号: 401978
• 分子式: C18H29N7O
• 平均质量: 359.46916
• 单一同位素质量: 359.24335858
• SMILES: n1(c(nnc1CO)CC1CCN(Cc2cnc(nc2)NCCC)CC1)C
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCC(CC1)Cc1nnc(n1C)CO
• InChI: InChI=1S/C18H29N7O/c1-3-6-19-18-20-10-15(11-21-18)12-25-7-4-14(5-8-25)9-16-22-23-17(13-26)24(16)2/h10-11,14,26H,3-9,12-13H2,1-2H3,(H,19,20,21)
• InChIKey: BFPDADCMWMGQHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.8357725
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.3199637
• LogD (pH = 7.4): -0.5691198
• Log P: 0.05396618
• 摩尔折射率: 105.7 cm^3
• 极化性: 38.572784 Å^3
• 极化表面积: 91.99 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.12
• LOG S: -2.02
• 极化表面积: 91.99 Å^2
• 可自由旋转的化学键: 8