3-methyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 382228
• 分子式: C18H22N8O
• 平均质量: 366.42028
• 单一同位素质量: 366.19165736
• SMILES: n1nc2c(n1C)ncc(C(=O)NCc1c(N3CCN(CC3)C)nccc1)c2
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)c1cnc2c(c1)nnn2C
• InChI: InChI=1S/C18H22N8O/c1-24-6-8-26(9-7-24)16-13(4-3-5-19-16)11-21-18(27)14-10-15-17(20-12-14)25(2)23-22-15/h3-5,10,12H,6-9,11H2,1-2H3,(H,21,27)
• InChIKey: UZTIABHIDCTJMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 3-methyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-[1,2,3]triazolo[4,5-b]pyridine-6-carboxamide
• 别名: 3-methyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.084402
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.289971
• LogD (pH = 7.4): 0.39633313
• Log P: 0.7054859
• 摩尔折射率: 114.2928 cm^3
• 极化性: 38.50714 Å^3
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.06
• LOG S: -3.13
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 4