2-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]-N-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 496993
• 分子式: C19H26ClN5
• 平均质量: 359.89624
• 单一同位素质量: 359.18767354
• SMILES: n1c(c2c(nc1c1ccc(cc1)Cl)CNC2)N(CCN(CC)CC)C
• Canonical SMILES: CCN(CCN(c1nc(nc2c1CNC2)c1ccc(cc1)Cl)C)CC
• InChI: InChI=1S/C19H26ClN5/c1-4-25(5-2)11-10-24(3)19-16-12-21-13-17(16)22-18(23-19)14-6-8-15(20)9-7-14/h6-9,21H,4-5,10-13H2,1-3H3
• InChIKey: CWPPRSBTYJWPBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]-N-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 2-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]-N-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• 别名: N-[2-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-N',N'-diethyl-N-methyl-1,2-ethanediamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5553062
• LogD (pH = 7.4): 1.6591948
• Log P: 3.9321887
• 摩尔折射率: 116.477 cm^3
• 极化性: 40.710835 Å^3
• 极化表面积: 44.29 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: 4
• 质子供体: 1
• Log P: 2.38
• LOG S: -2.85
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 7