N-ethyl-N-methyl-6-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyrimidin-4-amine

• ChemBase编号: 654666
• 分子式: C19H20N6
• 平均质量: 332.4023
• 单一同位素质量: 332.17494467
• SMILES: N1(c2cc(ncn2)N(CC)C)Cc2c(nc(nc2)c2ccccc2)C1
• Canonical SMILES: CCN(c1ncnc(c1)N1Cc2c(C1)nc(nc2)c1ccccc1)C
• InChI: InChI=1S/C19H20N6/c1-3-24(2)17-9-18(22-13-21-17)25-11-15-10-20-19(23-16(15)12-25)14-7-5-4-6-8-14/h4-10,13H,3,11-12H2,1-2H3
• InChIKey: ZMHKZAXZPHDKCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.7439687
• LogD (pH = 7.4): 3.929191
• Log P: 4.034217
• 摩尔折射率: 111.6755 cm^3
• 极化性: 37.365814 Å^3
• 极化表面积: 58.04 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: 4
• 质子供体: 0
• Log P: 3.1
• LOG S: -4.27
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 4