N2,6-dimethyl-N4-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)pyrimidine-2,4-diamine

• ChemBase编号: 734379
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: n1c(nc(cc1NCc1c(Oc2cnc(cc2)C)nccc1)C)NC
• Canonical SMILES: CNc1nc(NCc2cccnc2Oc2ccc(nc2)C)cc(n1)C
• InChI: InChI=1S/C18H20N6O/c1-12-6-7-15(11-21-12)25-17-14(5-4-8-20-17)10-22-16-9-13(2)23-18(19-3)24-16/h4-9,11H,10H2,1-3H3,(H2,19,22,23,24)
• InChIKey: HAEIGOHPHCHIRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,6-dimethyl-N4-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)pyrimidine-2,4-diamine
• IUPAC传统名: N2,6-dimethyl-N4-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)pyrimidine-2,4-diamine
• 别名: N~2~,6-dimethyl-N~4~-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.014553
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.04700066
• LogD (pH = 7.4): 1.2670981
• Log P: 1.9151486
• 摩尔折射率: 99.4055 cm^3
• 极化性: 36.151985 Å^3
• 极化表面积: 84.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.16
• LOG S: -2.64
• 极化表面积: 84.85 Å^2
• 可自由旋转的化学键: 6