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

• ChemBase编号: 826534
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: c1(c(CNc2ncnc(c2)OC)cccn1)Oc1c(C)cccc1
• Canonical SMILES: COc1ncnc(c1)NCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C18H18N4O2/c1-13-6-3-4-8-15(13)24-18-14(7-5-9-19-18)11-20-16-10-17(23-2)22-12-21-16/h3-10,12H,11H2,1-2H3,(H,20,21,22)
• InChIKey: QDQXFRYFOWFTDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.825981
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5819218
• LogD (pH = 7.4): 3.6675136
• Log P: 3.668724
• 摩尔折射率: 94.0575 cm^3
• 极化性: 34.82369 Å^3
• 极化表面积: 69.16 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: 1
• Log P: 3.33
• LOG S: -4.39
• 极化表面积: 69.16 Å^2
• 可自由旋转的化学键: 6