N2,N2,6-trimethyl-N4-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}pyrimidine-2,4-diamine

• ChemBase编号: 419776
• 分子式: C14H21N7
• 平均质量: 287.36344
• 单一同位素质量: 287.18584371
• SMILES: c1(nc(cc(n1)C)NCc1n2c(nn1)CCCC2)N(C)C
• Canonical SMILES: Cc1cc(NCc2nnc3n2CCCC3)nc(n1)N(C)C
• InChI: InChI=1S/C14H21N7/c1-10-8-11(17-14(16-10)20(2)3)15-9-13-19-18-12-6-4-5-7-21(12)13/h8H,4-7,9H2,1-3H3,(H,15,16,17)
• InChIKey: PLRKZMTWTQSXBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N2,6-trimethyl-N4-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}pyrimidine-2,4-diamine
• IUPAC传统名: N2,N2,6-trimethyl-N4-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}pyrimidine-2,4-diamine
• 别名: N~2~,N~2~,6-trimethyl-N~4~-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2,4-pyrimidinediamine

理论计算性质

JChem

• Acid pKa: 17.290842
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0037897
• LogD (pH = 7.4): 0.25737554
• Log P: 0.7722015
• 摩尔折射率: 86.14 cm^3
• 极化性: 30.129316 Å^3
• 极化表面积: 71.76 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: 4
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.0
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 4