2-{[(5-{1-[(2-aminopyridin-3-yl)methyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl](methyl)amino}ethan-1-ol

• ChemBase编号: 593458
• 分子式: C18H29N7O
• 平均质量: 359.46916
• 单一同位素质量: 359.24335858
• SMILES: n1(c(nnc1C1CCN(Cc2c(nccc2)N)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)Cc1cccnc1N)C
• InChI: InChI=1S/C18H29N7O/c1-23(10-11-26)13-16-21-22-18(24(16)2)14-5-8-25(9-6-14)12-15-4-3-7-20-17(15)19/h3-4,7,14,26H,5-6,8-13H2,1-2H3,(H2,19,20)
• InChIKey: SQIKTAFJTXIHOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(5-{1-[(2-aminopyridin-3-yl)methyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl](methyl)amino}ethan-1-ol
• IUPAC传统名: 2-{[(5-{1-[(2-aminopyridin-3-yl)methyl]piperidin-4-yl}-4-methyl-1,2,4-triazol-3-yl)methyl](methyl)amino}ethanol
• 别名: 2-[[(5-{1-[(2-aminopyridin-3-yl)methyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl](methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.593013
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.1265187
• LogD (pH = 7.4): -1.441542
• Log P: -0.6755158
• 摩尔折射率: 105.9243 cm^3
• 极化性: 39.14117 Å^3
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.03
• LOG S: -2.1
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 7