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

• ChemBase编号: 436678
• 分子式: C18H17ClN6
• 平均质量: 352.82078
• 单一同位素质量: 352.12032225
• SMILES: n1c(c2c(nc1c1ccc(cc1)Cl)CNC2)N(Cc1nccnc1)C
• Canonical SMILES: Clc1ccc(cc1)c1nc2CNCc2c(n1)N(Cc1nccnc1)C
• InChI: InChI=1S/C18H17ClN6/c1-25(11-14-8-20-6-7-22-14)18-15-9-21-10-16(15)23-17(24-18)12-2-4-13(19)5-3-12/h2-8,21H,9-11H2,1H3
• InChIKey: HLCMKRPVVDMHSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-N-methyl-N-(pyrazin-2-ylmethyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 2-(4-chlorophenyl)-N-methyl-N-(pyrazin-2-ylmethyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• 别名: 2-(4-chlorophenyl)-N-methyl-N-(2-pyrazinylmethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.520719
• LogD (pH = 7.4): 2.2052877
• Log P: 2.6491702
• 摩尔折射率: 108.7373 cm^3
• 极化性: 37.768696 Å^3
• 极化表面积: 66.83 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: 5
• 质子供体: 1
• Log P: 1.37
• LOG S: -1.94
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 4