N-{2-[bis(propan-2-yl)amino]ethyl}-2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 590880
• 分子式: C19H28N6
• 平均质量: 340.46582
• 单一同位素质量: 340.23754493
• SMILES: n1c(nc2c(c1NCCN(C(C)C)C(C)C)CNC2)c1cnccc1
• Canonical SMILES: CC(N(C(C)C)CCNc1nc(nc2c1CNC2)c1cccnc1)C
• InChI: InChI=1S/C19H28N6/c1-13(2)25(14(3)4)9-8-22-19-16-11-21-12-17(16)23-18(24-19)15-6-5-7-20-10-15/h5-7,10,13-14,21H,8-9,11-12H2,1-4H3,(H,22,23,24)
• InChIKey: MQVXENZNABMTAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[bis(propan-2-yl)amino]ethyl}-2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(diisopropylamino)ethyl]-2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• 别名: N,N-diisopropyl-N'-[2-(3-pyridinyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-1,2-ethanediamine

理论计算性质

JChem

• Acid pKa: 18.841324
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.3513658
• LogD (pH = 7.4): -0.52157915
• Log P: 2.3094308
• 摩尔折射率: 114.1181 cm^3
• 极化性: 39.807957 Å^3
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.01
• LOG S: -1.54
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 7