4-(2,3-dimethoxy-5-methylphenyl)-6-(morpholin-4-yl)pyrimidin-2-amine

• ChemBase编号: 614737
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: n1c(cc(c2c(c(cc(c2)C)OC)OC)nc1N)N1CCOCC1
• Canonical SMILES: COc1c(OC)cc(cc1c1cc(nc(n1)N)N1CCOCC1)C
• InChI: InChI=1S/C17H22N4O3/c1-11-8-12(16(23-3)14(9-11)22-2)13-10-15(20-17(18)19-13)21-4-6-24-7-5-21/h8-10H,4-7H2,1-3H3,(H2,18,19,20)
• InChIKey: SLTYCXAEIUPLOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-dimethoxy-5-methylphenyl)-6-(morpholin-4-yl)pyrimidin-2-amine
• IUPAC传统名: 4-(2,3-dimethoxy-5-methylphenyl)-6-(morpholin-4-yl)pyrimidin-2-amine
• 别名: 4-(2,3-dimethoxy-5-methylphenyl)-6-morpholin-4-ylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.656693
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.9985198
• LogD (pH = 7.4): 2.5973418
• Log P: 2.614751
• 摩尔折射率: 93.9171 cm^3
• 极化性: 35.89543 Å^3
• 极化表面积: 82.73 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: 1.43
• LOG S: -2.83
• 极化表面积: 82.73 Å^2
• 可自由旋转的化学键: 4