2-methyl-N4-{2-[4-(3-methylbutoxy)phenyl]ethyl}pyrimidine-4,6-diamine

• ChemBase编号: 535151
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: n1c(nc(cc1NCCc1ccc(cc1)OCCC(C)C)N)C
• Canonical SMILES: CC(CCOc1ccc(cc1)CCNc1cc(N)nc(n1)C)C
• InChI: InChI=1S/C18H26N4O/c1-13(2)9-11-23-16-6-4-15(5-7-16)8-10-20-18-12-17(19)21-14(3)22-18/h4-7,12-13H,8-11H2,1-3H3,(H3,19,20,21,22)
• InChIKey: KHQFTGAGQSQZBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N4-{2-[4-(3-methylbutoxy)phenyl]ethyl}pyrimidine-4,6-diamine
• IUPAC传统名: 2-methyl-N4-{2-[4-(3-methylbutoxy)phenyl]ethyl}pyrimidine-4,6-diamine
• 别名: 2-methyl-N-{2-[4-(3-methylbutoxy)phenyl]ethyl}pyrimidine-4,6-diamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6114815
• LogD (pH = 7.4): 2.8843334
• Log P: 3.9585922
• 摩尔折射率: 97.1209 cm^3
• 极化性: 35.65849 Å^3
• 极化表面积: 73.06 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.66
• LOG S: -4.37
• 极化表面积: 73.06 Å^2
• 可自由旋转的化学键: 8