N2,N2,5,6-tetramethyl-N4-{pyrazolo[1,5-a]pyridin-3-ylmethyl}pyrimidine-2,4-diamine

• ChemBase编号: 670112
• 分子式: C16H20N6
• 平均质量: 296.3702
• 单一同位素质量: 296.17494467
• SMILES: n1c(nc(c(c1NCc1c2n(nc1)cccc2)C)C)N(C)C
• Canonical SMILES: Cc1nc(nc(c1C)NCc1cnn2c1cccc2)N(C)C
• InChI: InChI=1S/C16H20N6/c1-11-12(2)19-16(21(3)4)20-15(11)17-9-13-10-18-22-8-6-5-7-14(13)22/h5-8,10H,9H2,1-4H3,(H,17,19,20)
• InChIKey: ZNIWBVCUPPLIIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.269686
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1086979
• LogD (pH = 7.4): 2.4265459
• Log P: 2.8030028
• 摩尔折射率: 101.7694 cm^3
• 极化性: 33.07698 Å^3
• 极化表面积: 58.35 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: 3
• 质子供体: 1
• Log P: 3.86
• LOG S: -4.66
• 极化表面积: 58.35 Å^2
• 可自由旋转的化学键: 4