6-(pyrrolidin-1-yl)-N4-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)pyrimidine-2,4-diamine

• ChemBase编号: 783702
• 分子式: C17H22N8
• 平均质量: 338.41018
• 单一同位素质量: 338.19674274
• SMILES: n12c(nnc1CCCNc1nc(nc(c1)N1CCCC1)N)cccc2
• Canonical SMILES: Nc1nc(NCCCc2nnc3n2cccc3)cc(n1)N1CCCC1
• InChI: InChI=1S/C17H22N8/c18-17-20-13(12-16(21-17)24-9-3-4-10-24)19-8-5-7-15-23-22-14-6-1-2-11-25(14)15/h1-2,6,11-12H,3-5,7-10H2,(H3,18,19,20,21)
• InChIKey: PKGRGMAYESQDER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(pyrrolidin-1-yl)-N4-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)pyrimidine-2,4-diamine
• IUPAC传统名: 6-(pyrrolidin-1-yl)-N4-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)pyrimidine-2,4-diamine
• 别名: 6-pyrrolidin-1-yl-N~4~-(3-[1,2,4]triazolo[4,3-a]pyridin-3-ylpropyl)pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.056522
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.18349178
• LogD (pH = 7.4): 1.0734001
• Log P: 1.2242955
• 摩尔折射率: 103.6477 cm^3
• 极化性: 35.71748 Å^3
• 极化表面积: 97.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.09
• LOG S: -3.45
• 极化表面积: 97.26 Å^2
• 可自由旋转的化学键: 6