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

• ChemBase编号: 422486
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: c1(c2cc(c(c(c2)OC)OC)OC)nc(nc2c1CCC2)N
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1nc(N)nc2c1CCC2
• InChI: InChI=1S/C16H19N3O3/c1-20-12-7-9(8-13(21-2)15(12)22-3)14-10-5-4-6-11(10)18-16(17)19-14/h7-8H,4-6H2,1-3H3,(H2,17,18,19)
• InChIKey: NPPKHKAFWWWRPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.40059
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3133495
• LogD (pH = 7.4): 2.340896
• Log P: 2.341259
• 摩尔折射率: 83.9799 cm^3
• 极化性: 32.818874 Å^3
• 极化表面积: 79.49 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: 1
• Log P: 1.85
• LOG S: -2.98
• 极化表面积: 79.49 Å^2
• 可自由旋转的化学键: 4