5,6-dimethyl-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}pyrimidin-4-amine

• ChemBase编号: 622846
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: c1(c(CNc2c(c(ncn2)C)C)cccn1)Oc1c(C)cccc1
• Canonical SMILES: Cc1ccccc1Oc1ncccc1CNc1ncnc(c1C)C
• InChI: InChI=1S/C19H20N4O/c1-13-7-4-5-9-17(13)24-19-16(8-6-10-20-19)11-21-18-14(2)15(3)22-12-23-18/h4-10,12H,11H2,1-3H3,(H,21,22,23)
• InChIKey: HQKKABFWAKYVBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}pyrimidin-4-amine
• IUPAC传统名: 5,6-dimethyl-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}pyrimidin-4-amine
• 别名: 5,6-dimethyl-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.425625
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3519943
• LogD (pH = 7.4): 3.8637404
• Log P: 3.8767295
• 摩尔折射率: 96.9135 cm^3
• 极化性: 35.835117 Å^3
• 极化表面积: 59.93 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: 1
• Log P: 3.63
• LOG S: -4.64
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 5