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

• ChemBase编号: 711489
• 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(CCn1c(ncc1)C)C
• Canonical SMILES: Clc1ccc(cc1)c1nc2CNCc2c(n1)N(CCn1ccnc1C)C
• InChI: InChI=1S/C19H21ClN6/c1-13-22-7-8-26(13)10-9-25(2)19-16-11-21-12-17(16)23-18(24-19)14-3-5-15(20)6-4-14/h3-8,21H,9-12H2,1-2H3
• InChIKey: PSCNHRIPDSJESP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 2-(4-chlorophenyl)-N-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• 别名: 2-(4-chlorophenyl)-N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-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): 0.083657734
• LogD (pH = 7.4): 2.6213577
• Log P: 3.3141444
• 摩尔折射率: 115.3419 cm^3
• 极化性: 39.9038 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: 1.63
• LOG S: -2.27
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5