2-(4-chlorophenyl)-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 315832
• 分子式: C19H21ClN6
• 平均质量: 368.86324
• 单一同位素质量: 368.15162238
• SMILES: n1c(c2c(nc1c1ccc(cc1)Cl)CNC2)N(Cc1n(ccn1)CC)C
• Canonical SMILES: CCn1ccnc1CN(c1nc(nc2c1CNC2)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C19H21ClN6/c1-3-26-9-8-22-17(26)12-25(2)19-15-10-21-11-16(15)23-18(24-19)13-4-6-14(20)7-5-13/h4-9,21H,3,10-12H2,1-2H3
• InChIKey: YMQFRDYKGURUBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.86989987
• LogD (pH = 7.4): 3.0928075
• Log P: 3.5534244
• 摩尔折射率: 115.5004 cm^3
• 极化性: 39.978603 Å^3
• 极化表面积: 58.87 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: 1
• Log P: 1.86
• LOG S: -2.47
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5