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

• ChemBase编号: 841985
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c12c(c(nc(n1)c1ncccc1)N(CC1OCCOC1)C)c(nn2C)C
• Canonical SMILES: CN(c1nc(nc2c1c(C)nn2C)c1ccccn1)CC1COCCO1
• InChI: InChI=1S/C18H22N6O2/c1-12-15-17(23(2)10-13-11-25-8-9-26-13)20-16(14-6-4-5-7-19-14)21-18(15)24(3)22-12/h4-7,13H,8-11H2,1-3H3
• InChIKey: OBPOEKCDLUETFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.0209982
• LogD (pH = 7.4): 2.0218818
• Log P: 2.0218933
• 摩尔折射率: 119.91 cm^3
• 极化性: 37.948994 Å^3
• 极化表面积: 78.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.73
• LOG S: -2.41
• 极化表面积: 78.19 Å^2
• 可自由旋转的化学键: 4