3-{[(6-methoxypyrimidin-4-yl)amino]methyl}-N-methylbenzamide

• ChemBase编号: 768090
• 分子式: C14H16N4O2
• 平均质量: 272.30244
• 单一同位素质量: 272.12732577
• SMILES: C(=O)(c1cc(CNc2ncnc(c2)OC)ccc1)NC
• Canonical SMILES: CNC(=O)c1cccc(c1)CNc1ncnc(c1)OC
• InChI: InChI=1S/C14H16N4O2/c1-15-14(19)11-5-3-4-10(6-11)8-16-12-7-13(20-2)18-9-17-12/h3-7,9H,8H2,1-2H3,(H,15,19)(H,16,17,18)
• InChIKey: GKSVACKKDCZUCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(6-methoxypyrimidin-4-yl)amino]methyl}-N-methylbenzamide
• IUPAC传统名: 3-{[(6-methoxypyrimidin-4-yl)amino]methyl}-N-methylbenzamide
• 别名: 3-{[(6-methoxypyrimidin-4-yl)amino]methyl}-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 14.806192
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2655456
• LogD (pH = 7.4): 1.351333
• Log P: 1.3525468
• 摩尔折射率: 78.594 cm^3
• 极化性: 28.31521 Å^3
• 极化表面积: 76.14 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: 2
• Log P: 1.62
• LOG S: -2.57
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 5