N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}-2-(2-methyl-1H-imidazol-1-yl)acetamide

• ChemBase编号: 567165
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c1(nc(c(cn1)C(NC(=O)Cn1c(ncc1)C)C)C)N1CCCCCCC1
• Canonical SMILES: O=C(Cn1ccnc1C)NC(c1cnc(nc1C)N1CCCCCCC1)C
• InChI: InChI=1S/C20H30N6O/c1-15(23-19(27)14-26-12-9-21-17(26)3)18-13-22-20(24-16(18)2)25-10-7-5-4-6-8-11-25/h9,12-13,15H,4-8,10-11,14H2,1-3H3,(H,23,27)
• InChIKey: CPJIJDZSYGIMEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}-2-(2-methyl-1H-imidazol-1-yl)acetamide
• IUPAC传统名: N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}-2-(2-methylimidazol-1-yl)acetamide
• 别名: N-{1-[2-(1-azocanyl)-4-methyl-5-pyrimidinyl]ethyl}-2-(2-methyl-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.67772
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.95943433
• LogD (pH = 7.4): 1.7529514
• Log P: 1.9714746
• 摩尔折射率: 107.1595 cm^3
• 极化性: 40.351357 Å^3
• 极化表面积: 75.94 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: 5
• 质子供体: 1
• Log P: 2.57
• LOG S: -5.44
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5