1-{3-[(diethylamino)methyl]phenyl}-3-methyl-3-[1-(4-methylpyridin-2-yl)propan-2-yl]urea

• ChemBase编号: 378263
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: C(=O)(N(C(Cc1nccc(c1)C)C)C)Nc1cc(CN(CC)CC)ccc1
• Canonical SMILES: CCN(Cc1cccc(c1)NC(=O)N(C(Cc1nccc(c1)C)C)C)CC
• InChI: InChI=1S/C22H32N4O/c1-6-26(7-2)16-19-9-8-10-20(15-19)24-22(27)25(5)18(4)14-21-13-17(3)11-12-23-21/h8-13,15,18H,6-7,14,16H2,1-5H3,(H,24,27)
• InChIKey: ZHBXFYQQOIEKCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(diethylamino)methyl]phenyl}-3-methyl-3-[1-(4-methylpyridin-2-yl)propan-2-yl]urea
• IUPAC传统名: 1-{3-[(diethylamino)methyl]phenyl}-3-methyl-3-[1-(4-methylpyridin-2-yl)propan-2-yl]urea
• 别名: N'-{3-[(diethylamino)methyl]phenyl}-N-methyl-N-[1-methyl-2-(4-methylpyridin-2-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.339097
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.33509845
• LogD (pH = 7.4): 2.1208973
• Log P: 3.735057
• 摩尔折射率: 113.5239 cm^3
• 极化性: 43.07241 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.31
• LOG S: -3.41
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 8