N,N,4-trimethyl-6-[4-({[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}amino)piperidin-1-yl]pyrimidin-2-amine

• ChemBase编号: 825368
• 分子式: C19H26N8
• 平均质量: 366.46334
• 单一同位素质量: 366.22804287
• SMILES: n1c(nc(cc1N1CCC(NCc2n3c(nn2)cccc3)CC1)C)N(C)C
• Canonical SMILES: Cc1cc(nc(n1)N(C)C)N1CCC(CC1)NCc1nnc2n1cccc2
• InChI: InChI=1S/C19H26N8/c1-14-12-17(22-19(21-14)25(2)3)26-10-7-15(8-11-26)20-13-18-24-23-16-6-4-5-9-27(16)18/h4-6,9,12,15,20H,7-8,10-11,13H2,1-3H3
• InChIKey: IZVWXPRQDRPURY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,4-trimethyl-6-[4-({[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}amino)piperidin-1-yl]pyrimidin-2-amine
• IUPAC传统名: N,N,4-trimethyl-6-[4-({[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}amino)piperidin-1-yl]pyrimidin-2-amine
• 别名: N,N,4-trimethyl-6-{4-[([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)amino]piperidin-1-yl}pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.2818925
• LogD (pH = 7.4): -0.2693606
• Log P: 0.9376866
• 摩尔折射率: 110.6211 cm^3
• 极化性: 39.779934 Å^3
• 极化表面积: 74.48 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: 2.58
• LOG S: -3.07
• 极化表面积: 74.48 Å^2
• 可自由旋转的化学键: 5