N4-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}pyrimidine-2,4-diamine

• ChemBase编号: 367751
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: n1c(nccc1NCc1c(Oc2c(cccc2C)C)nccc1)N
• Canonical SMILES: Nc1nccc(n1)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C18H19N5O/c1-12-5-3-6-13(2)16(12)24-17-14(7-4-9-20-17)11-22-15-8-10-21-18(19)23-15/h3-10H,11H2,1-2H3,(H3,19,21,22,23)
• InChIKey: PLRGOWGZZRKPFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}pyrimidine-2,4-diamine
• IUPAC传统名: N4-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}pyrimidine-2,4-diamine
• 别名: N~4~-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.847675
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2566001
• LogD (pH = 7.4): 3.3122427
• Log P: 3.5952194
• 摩尔折射率: 96.9684 cm^3
• 极化性: 35.208076 Å^3
• 极化表面积: 85.95 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: 4
• 质子供体: 2
• Log P: 3.28
• LOG S: -4.34
• 极化表面积: 85.95 Å^2
• 可自由旋转的化学键: 5