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

• ChemBase编号: 515341
• 分子式: C18H22N6
• 平均质量: 322.40748
• 单一同位素质量: 322.19059473
• SMILES: c12c(c(nc(n2)C)NC(c2ncccc2C)C2CC2)c(nn1C)C
• Canonical SMILES: Cc1nc(NC(c2ncccc2C)C2CC2)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C18H22N6/c1-10-6-5-9-19-15(10)16(13-7-8-13)22-17-14-11(2)23-24(4)18(14)21-12(3)20-17/h5-6,9,13,16H,7-8H2,1-4H3,(H,20,21,22)
• InChIKey: YCSNYAOZDQBGGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.803333
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6724372
• LogD (pH = 7.4): 2.8075244
• Log P: 2.8095255
• 摩尔折射率: 106.2912 cm^3
• 极化性: 35.70879 Å^3
• 极化表面积: 68.52 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: 1.98
• LOG S: -1.94
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4