N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-4,6-dimethylpyrimidin-2-amine

• ChemBase编号: 767814
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(nc(cc(n1)C)C)NCc1c(Oc2c(OC)cccc2)nccc1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNc1nc(C)cc(n1)C
• InChI: InChI=1S/C19H20N4O2/c1-13-11-14(2)23-19(22-13)21-12-15-7-6-10-20-18(15)25-17-9-5-4-8-16(17)24-3/h4-11H,12H2,1-3H3,(H,21,22,23)
• InChIKey: CXCUDVMVUMEDMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-4,6-dimethylpyrimidin-2-amine
• IUPAC传统名: N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-4,6-dimethylpyrimidin-2-amine
• 别名: N-{[2-(2-methoxyphenoxy)-3-pyridinyl]methyl}-4,6-dimethyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.767861
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7511222
• LogD (pH = 7.4): 2.9055316
• Log P: 2.9079142
• 摩尔折射率: 97.5183 cm^3
• 极化性: 36.587875 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: 3.12
• LOG S: -5.35
• 极化表面积: 69.16 Å^2
• 可自由旋转的化学键: 5