3-[3-(dimethylamino)phenyl]-1-(3-hydroxypropyl)-1-(pyridin-3-ylmethyl)urea

• ChemBase编号: 690344
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: C(=O)(N(Cc1cnccc1)CCCO)Nc1cc(N(C)C)ccc1
• Canonical SMILES: OCCCN(C(=O)Nc1cccc(c1)N(C)C)Cc1cccnc1
• InChI: InChI=1S/C18H24N4O2/c1-21(2)17-8-3-7-16(12-17)20-18(24)22(10-5-11-23)14-15-6-4-9-19-13-15/h3-4,6-9,12-13,23H,5,10-11,14H2,1-2H3,(H,20,24)
• InChIKey: VIANKKPMBOQETF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(dimethylamino)phenyl]-1-(3-hydroxypropyl)-1-(pyridin-3-ylmethyl)urea
• IUPAC传统名: 3-[3-(dimethylamino)phenyl]-1-(3-hydroxypropyl)-1-(pyridin-3-ylmethyl)urea
• 别名: N'-[3-(dimethylamino)phenyl]-N-(3-hydroxypropyl)-N-(pyridin-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.27345
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2157899
• LogD (pH = 7.4): 1.3081789
• Log P: 1.309465
• 摩尔折射率: 97.4331 cm^3
• 极化性: 36.001446 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: 1.28
• LOG S: -1.39
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 7