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

• ChemBase编号: 514683
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: n1nc2c(n1C)ncc(C(=O)NCc1c(N(C3CCCCC3)C)nccc1)c2
• Canonical SMILES: O=C(c1cnc2c(c1)nnn2C)NCc1cccnc1N(C1CCCCC1)C
• InChI: InChI=1S/C20H25N7O/c1-26(16-8-4-3-5-9-16)18-14(7-6-10-21-18)12-23-20(28)15-11-17-19(22-13-15)27(2)25-24-17/h6-7,10-11,13,16H,3-5,8-9,12H2,1-2H3,(H,23,28)
• InChIKey: ILCVDPUKBMBZTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.084852
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9596661
• LogD (pH = 7.4): 2.6332257
• Log P: 2.657637
• 摩尔折射率: 119.2569 cm^3
• 极化性: 40.654724 Å^3
• 极化表面积: 88.83 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: 5
• 质子供体: 1
• Log P: 2.53
• LOG S: -4.13
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 5