N,N,4,5-tetramethyl-6-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pyrimidin-2-amine

• ChemBase编号: 596626
• 分子式: C14H20N6
• 平均质量: 272.3488
• 单一同位素质量: 272.17494467
• SMILES: n1c(N2Cc3c([nH]nc3)CC2)c(c(nc1N(C)C)C)C
• Canonical SMILES: Cc1nc(nc(c1C)N1CCc2c(C1)cn[nH]2)N(C)C
• InChI: InChI=1S/C14H20N6/c1-9-10(2)16-14(19(3)4)17-13(9)20-6-5-12-11(8-20)7-15-18-12/h7H,5-6,8H2,1-4H3,(H,15,18)
• InChIKey: RBORLTYPJSEPGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,4,5-tetramethyl-6-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pyrimidin-2-amine
• IUPAC传统名: N,N,4,5-tetramethyl-6-{1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pyrimidin-2-amine
• 别名: N,N,4,5-tetramethyl-6-(1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.01756
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.30421796
• LogD (pH = 7.4): 1.6317132
• Log P: 1.9437035
• 摩尔折射率: 83.0692 cm^3
• 极化性: 29.146347 Å^3
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.21
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 2