N-[(2-methoxypyrimidin-5-yl)methyl]-4-(2-methyl-1H-imidazol-1-yl)aniline

• ChemBase编号: 700122
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: n1(c(ncc1)C)c1ccc(NCc2cnc(nc2)OC)cc1
• Canonical SMILES: COc1ncc(cn1)CNc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C16H17N5O/c1-12-17-7-8-21(12)15-5-3-14(4-6-15)18-9-13-10-19-16(22-2)20-11-13/h3-8,10-11,18H,9H2,1-2H3
• InChIKey: BEDASWVFMBJMHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxypyrimidin-5-yl)methyl]-4-(2-methyl-1H-imidazol-1-yl)aniline
• IUPAC传统名: N-[(2-methoxypyrimidin-5-yl)methyl]-4-(2-methylimidazol-1-yl)aniline
• 别名: N-[(2-methoxy-5-pyrimidinyl)methyl]-4-(2-methyl-1H-imidazol-1-yl)aniline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5354684
• LogD (pH = 7.4): 1.5175618
• Log P: 1.6543307
• 摩尔折射率: 96.327 cm^3
• 极化性: 32.48008 Å^3
• 极化表面积: 64.86 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: 1.92
• LOG S: -2.99
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 5