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

• ChemBase编号: 826015
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: N1(C(=O)c2oc(cc2)CN(C)C)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)c1ccc(o1)CN(C)C
• InChI: InChI=1S/C16H20N4O2/c1-4-15-17-7-11-8-20(10-13(11)18-15)16(21)14-6-5-12(22-14)9-19(2)3/h5-7H,4,8-10H2,1-3H3
• InChIKey: QMBGEUUVDNDGMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0970438
• LogD (pH = 7.4): 0.56840265
• Log P: 0.9582826
• 摩尔折射率: 84.3015 cm^3
• 极化性: 31.456373 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: -0.18
• LOG S: -2.55
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4