5,7-dimethyl-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}pyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 843662
• 分子式: C16H19N7
• 平均质量: 309.36896
• 单一同位素质量: 309.17019364
• SMILES: n12c(nnc1CCCC2)CNc1c2c(nc(cc2C)C)ncn1
• Canonical SMILES: Cc1cc(C)c2c(n1)ncnc2NCc1nnc2n1CCCC2
• InChI: InChI=1S/C16H19N7/c1-10-7-11(2)20-16-14(10)15(18-9-19-16)17-8-13-22-21-12-5-3-4-6-23(12)13/h7,9H,3-6,8H2,1-2H3,(H,17,18,19,20)
• InChIKey: ZGDMLISJXHYLGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,7-dimethyl-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}pyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 5,7-dimethyl-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}pyrido[2,3-d]pyrimidin-4-amine
• 别名: 5,7-dimethyl-N-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.562682
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9711479
• LogD (pH = 7.4): 0.98132104
• Log P: 0.98145217
• 摩尔折射率: 92.3007 cm^3
• 极化性: 33.00134 Å^3
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.01
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 3