N,1,3-trimethyl-N-[2-(2-methylpiperidin-1-yl)ethyl]-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 397033
• 分子式: C21H29N7
• 平均质量: 379.50186
• 单一同位素质量: 379.24844396
• SMILES: c12c(c(nc(n1)c1ncccc1)N(CCN1C(C)CCCC1)C)c(nn2C)C
• Canonical SMILES: CC1CCCCN1CCN(c1nc(nc2c1c(C)nn2C)c1ccccn1)C
• InChI: InChI=1S/C21H29N7/c1-15-9-6-8-12-28(15)14-13-26(3)20-18-16(2)25-27(4)21(18)24-19(23-20)17-10-5-7-11-22-17/h5,7,10-11,15H,6,8-9,12-14H2,1-4H3
• InChIKey: QNVPBHUTYSCGQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.15468329
• LogD (pH = 7.4): 1.6526992
• Log P: 3.5795147
• 摩尔折射率: 134.7017 cm^3
• 极化性: 43.623417 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.9
• LOG S: -3.44
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5