dimethyl[(5-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}furan-2-yl)methyl]amine

• ChemBase编号: 581281
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: N1(C(=O)c2oc(cc2)CN(C)C)Cc2c(nc(nc2)c2ccccc2)C1
• Canonical SMILES: CN(Cc1ccc(o1)C(=O)N1Cc2c(C1)cnc(n2)c1ccccc1)C
• InChI: InChI=1S/C20H20N4O2/c1-23(2)12-16-8-9-18(26-16)20(25)24-11-15-10-21-19(22-17(15)13-24)14-6-4-3-5-7-14/h3-10H,11-13H2,1-2H3
• InChIKey: JMOFMUNTPNSOMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[(5-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}furan-2-yl)methyl]amine
• IUPAC传统名: dimethyl[(5-{2-phenyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}furan-2-yl)methyl]amine
• 别名: N,N-dimethyl-1-{5-[(2-phenyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]-2-furyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.097387806
• LogD (pH = 7.4): 1.7627732
• Log P: 2.1526523
• 摩尔折射率: 110.4613 cm^3
• 极化性: 38.10544 Å^3
• 极化表面积: 62.47 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: 0
• Log P: 1.65
• LOG S: -3.15
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4