3-methyl-N-{2-[2-(6-methyl-2H-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]ethyl}pyridin-4-amine

• ChemBase编号: 333871
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(c2cc3c(cc2C)OCO3)n(ccn1)CCNc1c(cncc1)C
• Canonical SMILES: Cc1cc2OCOc2cc1c1nccn1CCNc1ccncc1C
• InChI: InChI=1S/C19H20N4O2/c1-13-9-17-18(25-12-24-17)10-15(13)19-22-6-8-23(19)7-5-21-16-3-4-20-11-14(16)2/h3-4,6,8-11H,5,7,12H2,1-2H3,(H,20,21)
• InChIKey: WGKHFRXCHKKKPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-{2-[2-(6-methyl-2H-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]ethyl}pyridin-4-amine
• IUPAC传统名: 3-methyl-N-{2-[2-(6-methyl-2H-1,3-benzodioxol-5-yl)imidazol-1-yl]ethyl}pyridin-4-amine
• 别名: 3-methyl-N-{2-[2-(6-methyl-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]ethyl}pyridin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2306652
• LogD (pH = 7.4): 1.8567306
• Log P: 2.8101249
• 摩尔折射率: 106.9863 cm^3
• 极化性: 36.83054 Å^3
• 极化表面积: 61.2 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: 2.7
• LOG S: -3.96
• 极化表面积: 61.2 Å^2
• 可自由旋转的化学键: 5