N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}pyrimidin-2-amine

• ChemBase编号: 840592
• 分子式: C18H18N4O
• 平均质量: 306.36172
• 单一同位素质量: 306.14806122
• SMILES: c1(Oc2c(cccc2C)C)c(CNc2ncccn2)cccn1
• Canonical SMILES: Cc1cccc(c1Oc1ncccc1CNc1ncccn1)C
• InChI: InChI=1S/C18H18N4O/c1-13-6-3-7-14(2)16(13)23-17-15(8-4-9-19-17)12-22-18-20-10-5-11-21-18/h3-11H,12H2,1-2H3,(H,20,21,22)
• InChIKey: YQBNZYTZZKLUSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.498027
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8264842
• LogD (pH = 7.4): 3.8296473
• Log P: 3.8296878
• 摩尔折射率: 91.9545 cm^3
• 极化性: 34.074947 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: 3.55
• LOG S: -4.82
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 5