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

• ChemBase编号: 459254
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: c12c(c(nc(n1)CCC)NC(C1CC1)c1nc(ccc1)C)cnn2C
• Canonical SMILES: CCCc1nc(NC(c2cccc(n2)C)C2CC2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C19H24N6/c1-4-6-16-22-18(14-11-20-25(3)19(14)23-16)24-17(13-9-10-13)15-8-5-7-12(2)21-15/h5,7-8,11,13,17H,4,6,9-10H2,1-3H3,(H,22,23,24)
• InChIKey: MGANTVAIVLFIMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.871319
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2468226
• LogD (pH = 7.4): 3.3770235
• Log P: 3.3789277
• 摩尔折射率: 110.4779 cm^3
• 极化性: 37.631405 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.59
• LOG S: -3.67
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6