5-{[methyl({2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl})amino]methyl}pyrimidin-2-amine

• ChemBase编号: 548265
• 分子式: C19H19N7
• 平均质量: 345.40106
• 单一同位素质量: 345.17019364
• SMILES: n12c(nc(cc1N(Cc1cnc(nc1)N)C)c1ccccc1)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2N(Cc1cnc(nc1)N)C)c1ccccc1
• InChI: InChI=1S/C19H19N7/c1-13-8-17-23-16(15-6-4-3-5-7-15)9-18(26(17)24-13)25(2)12-14-10-21-19(20)22-11-14/h3-11H,12H2,1-2H3,(H2,20,21,22)
• InChIKey: BFFLNTAIZKOERB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[methyl({2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl})amino]methyl}pyrimidin-2-amine
• IUPAC传统名: 5-{[methyl({2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl})amino]methyl}pyrimidin-2-amine
• 别名: N-[(2-aminopyrimidin-5-yl)methyl]-N,2-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• Acid pKa: 16.58009
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6628654
• LogD (pH = 7.4): 2.665542
• Log P: 2.6655762
• 摩尔折射率: 112.7345 cm^3
• 极化性: 38.865585 Å^3
• 极化表面积: 85.23 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: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.99
• 极化表面积: 85.23 Å^2
• 可自由旋转的化学键: 4