2-methyl-6-(propan-2-yl)-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)pyrimidin-4-amine

• ChemBase编号: 575412
• 分子式: C17H22N6
• 平均质量: 310.39678
• 单一同位素质量: 310.19059473
• SMILES: n12c(nnc1CCCNc1nc(nc(c1)C(C)C)C)cccc2
• Canonical SMILES: Cc1nc(NCCCc2nnc3n2cccc3)cc(n1)C(C)C
• InChI: InChI=1S/C17H22N6/c1-12(2)14-11-15(20-13(3)19-14)18-9-6-8-17-22-21-16-7-4-5-10-23(16)17/h4-5,7,10-12H,6,8-9H2,1-3H3,(H,18,19,20)
• InChIKey: RWHQBQJFDNGKTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-(propan-2-yl)-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)pyrimidin-4-amine
• IUPAC传统名: 6-isopropyl-2-methyl-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)pyrimidin-4-amine
• 别名: 6-isopropyl-2-methyl-N-(3-[1,2,4]triazolo[4,3-a]pyridin-3-ylpropyl)pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0752543
• LogD (pH = 7.4): 2.2722547
• Log P: 2.3679855
• 摩尔折射率: 95.1355 cm^3
• 极化性: 34.001198 Å^3
• 极化表面积: 68.0 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: 1
• Log P: 2.49
• LOG S: -3.59
• 极化表面积: 68.0 Å^2
• 可自由旋转的化学键: 6