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

• ChemBase编号: 661575
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1c(nc(cc1NCc1c(Oc2c(cccc2C)C)nccc1)C)N
• Canonical SMILES: Cc1cc(NCc2cccnc2Oc2c(C)cccc2C)nc(n1)N
• InChI: InChI=1S/C19H21N5O/c1-12-6-4-7-13(2)17(12)25-18-15(8-5-9-21-18)11-22-16-10-14(3)23-19(20)24-16/h4-10H,11H2,1-3H3,(H3,20,22,23,24)
• InChIKey: UPJAUIGKINLXTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.039602
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8696913
• LogD (pH = 7.4): 2.9589047
• Log P: 3.7265894
• 摩尔折射率: 101.5599 cm^3
• 极化性: 36.971893 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: 3.74
• LOG S: -4.84
• 极化表面积: 85.95 Å^2
• 可自由旋转的化学键: 5