N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 735003
• 分子式: C17H22N6
• 平均质量: 310.39678
• 单一同位素质量: 310.19059473
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCCc1nc(cc(n1)C)C)C
• Canonical SMILES: Cc1nc(CCNc2cc(C)nc3n2nc(c3C)C)nc(c1)C
• InChI: InChI=1S/C17H22N6/c1-10-8-11(2)20-15(19-10)6-7-18-16-9-12(3)21-17-13(4)14(5)22-23(16)17/h8-9,18H,6-7H2,1-5H3
• InChIKey: XDRHEZQFGIHQQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[2-(4,6-dimethyl-2-pyrimidinyl)ethyl]-2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0235445
• LogD (pH = 7.4): 2.0354173
• Log P: 2.0355709
• 摩尔折射率: 102.1149 cm^3
• 极化性: 33.746628 Å^3
• 极化表面积: 68.0 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: 2.7
• LOG S: -3.77
• 极化表面积: 68.0 Å^2
• 可自由旋转的化学键: 4