4-[1-(pyrrolidin-1-yl)ethyl]-1-{trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidine

• ChemBase编号: 654725
• 分子式: C19H30N6
• 平均质量: 342.4817
• 单一同位素质量: 342.25319499
• SMILES: c12c(c(nc(n2)C)N2CCC(C(N3CCCC3)C)CC2)c(nn1C)C
• Canonical SMILES: Cc1nc(N2CCC(CC2)C(N2CCCC2)C)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C19H30N6/c1-13-17-18(23(4)22-13)20-15(3)21-19(17)25-11-7-16(8-12-25)14(2)24-9-5-6-10-24/h14,16H,5-12H2,1-4H3
• InChIKey: ADZKNNSEAPOFCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(pyrrolidin-1-yl)ethyl]-1-{trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidine
• IUPAC传统名: 4-[1-(pyrrolidin-1-yl)ethyl]-1-{trimethylpyrazolo[3,4-d]pyrimidin-4-yl}piperidine
• 别名: 1,3,6-trimethyl-4-{4-[1-(1-pyrrolidinyl)ethyl]-1-piperidinyl}-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): -1.0847814
• LogD (pH = 7.4): -0.4879953
• Log P: 2.62417
• 摩尔折射率: 114.0929 cm^3
• 极化性: 38.941597 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.48
• LOG S: -1.95
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3