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

• ChemBase编号: 736037
• 分子式: C18H30N6
• 平均质量: 330.471
• 单一同位素质量: 330.25319499
• SMILES: c12nc(nc(c1cnn2C)NCCCN1CC(CCC1)C)C(C)C
• Canonical SMILES: CC1CCCN(C1)CCCNc1nc(nc2c1cnn2C)C(C)C
• InChI: InChI=1S/C18H30N6/c1-13(2)16-21-17(15-11-20-23(4)18(15)22-16)19-8-6-10-24-9-5-7-14(3)12-24/h11,13-14H,5-10,12H2,1-4H3,(H,19,21,22)
• InChIKey: XWFIBTHDXPRYSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.466242
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5602238
• LogD (pH = 7.4): 0.72487664
• Log P: 2.9654028
• 摩尔折射率: 111.7372 cm^3
• 极化性: 37.91018 Å^3
• 极化表面积: 58.87 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: 3.12
• LOG S: -3.27
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6