N,2-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 514120
• 分子式: C14H18N4S
• 平均质量: 274.38452
• 单一同位素质量: 274.1252176
• SMILES: c1(c2c(nc(n1)C)CNC2)N(Cc1c(ccs1)C)C
• Canonical SMILES: Cc1nc2CNCc2c(n1)N(Cc1sccc1C)C
• InChI: InChI=1S/C14H18N4S/c1-9-4-5-19-13(9)8-18(3)14-11-6-15-7-12(11)16-10(2)17-14/h4-5,15H,6-8H2,1-3H3
• InChIKey: FLYZTAYPKZHZHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0553973
• LogD (pH = 7.4): 2.6528876
• Log P: 2.9609706
• 摩尔折射率: 79.9129 cm^3
• 极化性: 29.597174 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.68
• LOG S: -1.63
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 3