N2-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-5-methylpyrimidine-2,4-diamine

• ChemBase编号: 423358
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1c(c(cnc1NCc1c(Oc2c(cccc2C)C)nccc1)C)N
• Canonical SMILES: Cc1cccc(c1Oc1ncccc1CNc1ncc(c(n1)N)C)C
• InChI: InChI=1S/C19H21N5O/c1-12-6-4-7-13(2)16(12)25-18-15(8-5-9-21-18)11-23-19-22-10-14(3)17(20)24-19/h4-10H,11H2,1-3H3,(H3,20,22,23,24)
• InChIKey: STGBVDFZDUCUAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-5-methylpyrimidine-2,4-diamine
• IUPAC传统名: N2-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-5-methylpyrimidine-2,4-diamine
• 别名: N~2~-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-5-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 15.255759
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8730967
• LogD (pH = 7.4): 3.9444215
• Log P: 4.1086407
• 摩尔折射率: 102.0096 cm^3
• 极化性: 36.97306 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: 2.26
• LOG S: -3.58
• 极化表面积: 85.95 Å^2
• 可自由旋转的化学键: 5