N-methyl-2-(2,3,4-trimethoxyphenyl)-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine

• ChemBase编号: 314493
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(c2c(c(c(cc2)OC)OC)OC)nc(c2c(n1)CCC2)NC
• Canonical SMILES: COc1ccc(c(c1OC)OC)c1nc(NC)c2c(n1)CCC2
• InChI: InChI=1S/C17H21N3O3/c1-18-16-10-6-5-7-12(10)19-17(20-16)11-8-9-13(21-2)15(23-4)14(11)22-3/h8-9H,5-7H2,1-4H3,(H,18,19,20)
• InChIKey: JUPFDJVKNUBCHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(2,3,4-trimethoxyphenyl)-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine
• IUPAC传统名: N-methyl-2-(2,3,4-trimethoxyphenyl)-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine
• 别名: N-methyl-2-(2,3,4-trimethoxyphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.723539
• LogD (pH = 7.4): 2.869643
• Log P: 2.8718681
• 摩尔折射率: 100.4877 cm^3
• 极化性: 33.9902 Å^3
• 极化表面积: 65.5 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: 5
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.64
• 极化表面积: 65.5 Å^2
• 可自由旋转的化学键: 5