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

• ChemBase编号: 735918
• 分子式: C17H22ClN5
• 平均质量: 331.84308
• 单一同位素质量: 331.15637341
• SMILES: c1(nc(nc2c1CNC2)C)NCC(c1c(Cl)cccc1)N(C)C
• Canonical SMILES: CN(C(c1ccccc1Cl)CNc1nc(C)nc2c1CNC2)C
• InChI: InChI=1S/C17H22ClN5/c1-11-21-15-9-19-8-13(15)17(22-11)20-10-16(23(2)3)12-6-4-5-7-14(12)18/h4-7,16,19H,8-10H2,1-3H3,(H,20,21,22)
• InChIKey: KWHFPKIGJBYEND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.693813
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3282249
• LogD (pH = 7.4): 1.8842276
• Log P: 2.5300407
• 摩尔折射率: 96.2411 cm^3
• 极化性: 36.26165 Å^3
• 极化表面积: 53.08 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: 4
• 质子供体: 2
• Log P: 1.96
• LOG S: -2.29
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 5