3-[3-(dimethylamino)phenyl]-1-(1-hydroxybutan-2-yl)-1-(pyridin-4-ylmethyl)urea

• ChemBase编号: 461780
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: C(=O)(N(Cc1ccncc1)C(CO)CC)Nc1cc(N(C)C)ccc1
• Canonical SMILES: CCC(N(C(=O)Nc1cccc(c1)N(C)C)Cc1ccncc1)CO
• InChI: InChI=1S/C19H26N4O2/c1-4-17(14-24)23(13-15-8-10-20-11-9-15)19(25)21-16-6-5-7-18(12-16)22(2)3/h5-12,17,24H,4,13-14H2,1-3H3,(H,21,25)
• InChIKey: BYUAYPSSKYCAPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(dimethylamino)phenyl]-1-(1-hydroxybutan-2-yl)-1-(pyridin-4-ylmethyl)urea
• IUPAC传统名: 3-[3-(dimethylamino)phenyl]-1-(1-hydroxybutan-2-yl)-1-(pyridin-4-ylmethyl)urea
• 别名: N'-[3-(dimethylamino)phenyl]-N-[1-(hydroxymethyl)propyl]-N-(pyridin-4-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.232373
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0575788
• LogD (pH = 7.4): 2.1867063
• Log P: 2.1886027
• 摩尔折射率: 101.5105 cm^3
• 极化性: 37.84213 Å^3
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.08
• LOG S: -2.17
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 7