2-[1,3-dimethyl-4-(2-methylpiperidin-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl]pyridine

• ChemBase编号: 402507
• 分子式: C18H22N6
• 平均质量: 322.40748
• 单一同位素质量: 322.19059473
• SMILES: c12c(c(nc(n1)c1ncccc1)N1C(C)CCCC1)c(nn2C)C
• Canonical SMILES: CC1CCCCN1c1nc(nc2c1c(C)nn2C)c1ccccn1
• InChI: InChI=1S/C18H22N6/c1-12-8-5-7-11-24(12)18-15-13(2)22-23(3)17(15)20-16(21-18)14-9-4-6-10-19-14/h4,6,9-10,12H,5,7-8,11H2,1-3H3
• InChIKey: PAONAAOEFFBBSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1,3-dimethyl-4-(2-methylpiperidin-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl]pyridine
• IUPAC传统名: 2-[1,3-dimethyl-4-(2-methylpiperidin-1-yl)pyrazolo[3,4-d]pyrimidin-6-yl]pyridine
• 别名: 1,3-dimethyl-4-(2-methyl-1-piperidinyl)-6-(2-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.577816
• LogD (pH = 7.4): 3.578637
• Log P: 3.5786474
• 摩尔折射率: 116.6826 cm^3
• 极化性: 36.56597 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.44
• LOG S: -3.63
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 2