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

• ChemBase编号: 471283
• 分子式: C17H20N6
• 平均质量: 308.3809
• 单一同位素质量: 308.17494467
• SMILES: c12c(c(nc(n1)c1ncccc1)N1C(CCC1)C)c(nn2C)C
• Canonical SMILES: CC1CCCN1c1nc(nc2c1c(C)nn2C)c1ccccn1
• InChI: InChI=1S/C17H20N6/c1-11-7-6-10-23(11)17-14-12(2)21-22(3)16(14)19-15(20-17)13-8-4-5-9-18-13/h4-5,8-9,11H,6-7,10H2,1-3H3
• InChIKey: HFLOZLJBECKNCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1,3-dimethyl-4-(2-methylpyrrolidin-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl]pyridine
• IUPAC传统名: 2-[1,3-dimethyl-4-(2-methylpyrrolidin-1-yl)pyrazolo[3,4-d]pyrimidin-6-yl]pyridine
• 别名: 1,3-dimethyl-4-(2-methylpyrrolidin-1-yl)-6-pyridin-2-yl-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): 3.1575768
• LogD (pH = 7.4): 3.1583977
• Log P: 3.1584082
• 摩尔折射率: 112.0816 cm^3
• 极化性: 34.722095 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: 1.88
• LOG S: -4.29
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 2