1-({4-[(dimethylamino)methyl]phenyl}methyl)-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea

• ChemBase编号: 847168
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: n1c(NC(=O)NCc2ccc(CN(C)C)cc2)snc1c1ccccc1
• Canonical SMILES: CN(Cc1ccc(cc1)CNC(=O)Nc1snc(n1)c1ccccc1)C
• InChI: InChI=1S/C19H21N5OS/c1-24(2)13-15-10-8-14(9-11-15)12-20-18(25)22-19-21-17(23-26-19)16-6-4-3-5-7-16/h3-11H,12-13H2,1-2H3,(H2,20,21,22,23,25)
• InChIKey: SEDHMHIBEINGDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-[(dimethylamino)methyl]phenyl}methyl)-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea
• IUPAC传统名: 1-({4-[(dimethylamino)methyl]phenyl}methyl)-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea
• 别名: N-{4-[(dimethylamino)methyl]benzyl}-N'-(3-phenyl-1,2,4-thiadiazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 10.274931
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.95812374
• LogD (pH = 7.4): 2.6423542
• Log P: 3.9582062
• 摩尔折射率: 117.5558 cm^3
• 极化性: 40.183197 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.53
• LOG S: -4.9
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 6