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

• ChemBase编号: 482310
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: n1c(nccc1OC)NCc1c(Oc2c(C)cccc2)nccc1
• Canonical SMILES: COc1ccnc(n1)NCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C18H18N4O2/c1-13-6-3-4-8-15(13)24-17-14(7-5-10-19-17)12-21-18-20-11-9-16(22-18)23-2/h3-11H,12H2,1-2H3,(H,20,21,22)
• InChIKey: QXRNEGRQYFXYQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.16618
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.684701
• LogD (pH = 7.4): 3.7521164
• Log P: 3.7530527
• 摩尔折射率: 93.69 cm^3
• 极化性: 34.827904 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: 2.54
• LOG S: -3.72
• 极化表面积: 69.16 Å^2
• 可自由旋转的化学键: 6