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

• ChemBase编号: 650658
• 分子式: C18H25N9
• 平均质量: 367.4514
• 单一同位素质量: 367.22329185
• SMILES: c12c(c(nc(n2)C)NCCN2CCN(c3ncccn3)CC2)c(nn1C)C
• Canonical SMILES: Cc1nc(NCCN2CCN(CC2)c2ncccn2)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C18H25N9/c1-13-15-16(22-14(2)23-17(15)25(3)24-13)19-7-8-26-9-11-27(12-10-26)18-20-5-4-6-21-18/h4-6H,7-12H2,1-3H3,(H,19,22,23)
• InChIKey: HYPOOGUPUMZGTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3,6-trimethyl-N-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1,3,6-trimethyl-N-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1,3,6-trimethyl-N-{2-[4-(2-pyrimidinyl)-1-piperazinyl]ethyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.58721
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.40248188
• LogD (pH = 7.4): 1.0306138
• Log P: 1.2082678
• 摩尔折射率: 118.8072 cm^3
• 极化性: 39.41382 Å^3
• 极化表面积: 87.89 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: 6
• 质子供体: 1
• Log P: 1.51
• LOG S: -2.16
• 极化表面积: 87.89 Å^2
• 可自由旋转的化学键: 5