N,1-dimethyl-N-[(2-methylpyridin-4-yl)methyl]-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 834301
• 分子式: C17H22N6
• 平均质量: 310.39678
• 单一同位素质量: 310.19059473
• SMILES: c12c(nc(nc1N(Cc1cc(ncc1)C)C)CCC)n(nc2)C
• Canonical SMILES: CCCc1nc(N(Cc2ccnc(c2)C)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H22N6/c1-5-6-15-20-16(14-10-19-23(4)17(14)21-15)22(3)11-13-7-8-18-12(2)9-13/h7-10H,5-6,11H2,1-4H3
• InChIKey: DEEZOIKPTRBGJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-[(2-methylpyridin-4-yl)methyl]-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N,1-dimethyl-N-[(2-methylpyridin-4-yl)methyl]-6-propylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N,1-dimethyl-N-[(2-methyl-4-pyridinyl)methyl]-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 2.4337869
• LogD (pH = 7.4): 2.9272947
• Log P: 2.9374375
• 摩尔折射率: 103.5476 cm^3
• 极化性: 34.675545 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5

Provided by Chembridge

• 质子供体: 0
• Log P: 1.76
• LOG S: -1.67
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4