N4-cyclopropyl-6-(4-methoxy-2-methylphenyl)pyrimidine-2,4-diamine

• ChemBase编号: 521675
• 分子式: C15H18N4O
• 平均质量: 270.32962
• 单一同位素质量: 270.14806122
• SMILES: n1c(cc(nc1N)c1c(cc(cc1)OC)C)NC1CC1
• Canonical SMILES: COc1ccc(c(c1)C)c1cc(NC2CC2)nc(n1)N
• InChI: InChI=1S/C15H18N4O/c1-9-7-11(20-2)5-6-12(9)13-8-14(17-10-3-4-10)19-15(16)18-13/h5-8,10H,3-4H2,1-2H3,(H3,16,17,18,19)
• InChIKey: ZYGQSOIGVLOHOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-cyclopropyl-6-(4-methoxy-2-methylphenyl)pyrimidine-2,4-diamine
• IUPAC传统名: N4-cyclopropyl-6-(4-methoxy-2-methylphenyl)pyrimidine-2,4-diamine
• 别名: N~4~-cyclopropyl-6-(4-methoxy-2-methylphenyl)pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.767967
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5511872
• LogD (pH = 7.4): 2.7147963
• Log P: 2.8212216
• 摩尔折射率: 81.3558 cm^3
• 极化性: 30.843054 Å^3
• 极化表面积: 73.06 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: 3
• 质子供体: 2
• Log P: 3.19
• LOG S: -3.89
• 极化表面积: 73.06 Å^2
• 可自由旋转的化学键: 4