N2-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-N4-methylpyrimidine-2,4-diamine

• ChemBase编号: 585393
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1c(nccc1NC)NCc1c(Oc2c(cccc2C)C)nccc1
• Canonical SMILES: CNc1ccnc(n1)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C19H21N5O/c1-13-6-4-7-14(2)17(13)25-18-15(8-5-10-21-18)12-23-19-22-11-9-16(20-3)24-19/h4-11H,12H2,1-3H3,(H2,20,22,23,24)
• InChIKey: ZJPRQOMQOGJPDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.660749
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6121256
• LogD (pH = 7.4): 3.68815
• Log P: 3.8969235
• 摩尔折射率: 102.4618 cm^3
• 极化性: 37.04983 Å^3
• 极化表面积: 71.96 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: 4
• 质子供体: 2
• Log P: 2.46
• LOG S: -3.75
• 极化表面积: 71.96 Å^2
• 可自由旋转的化学键: 6