N-[(5-ethylpyridin-2-yl)methyl]-6-methoxy-N-methylpyrimidin-4-amine

• ChemBase编号: 700401
• 分子式: C14H18N4O
• 平均质量: 258.31892
• 单一同位素质量: 258.14806122
• SMILES: c1(cc(ncn1)OC)N(Cc1ncc(cc1)CC)C
• Canonical SMILES: CCc1ccc(nc1)CN(c1ncnc(c1)OC)C
• InChI: InChI=1S/C14H18N4O/c1-4-11-5-6-12(15-8-11)9-18(2)13-7-14(19-3)17-10-16-13/h5-8,10H,4,9H2,1-3H3
• InChIKey: IHYXYRSURLRDAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethylpyridin-2-yl)methyl]-6-methoxy-N-methylpyrimidin-4-amine
• IUPAC传统名: N-[(5-ethylpyridin-2-yl)methyl]-6-methoxy-N-methylpyrimidin-4-amine
• 别名: N-[(5-ethylpyridin-2-yl)methyl]-6-methoxy-N-methylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6197653
• LogD (pH = 7.4): 2.7337244
• Log P: 2.7352858
• 摩尔折射率: 75.8168 cm^3
• 极化性: 28.174673 Å^3
• 极化表面积: 51.14 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: 0
• Log P: 2.84
• LOG S: -2.21
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 5