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

• ChemBase编号: 842221
• 分子式: C14H19N5OS
• 平均质量: 305.39856
• 单一同位素质量: 305.13103125
• SMILES: n1nc(sc1CNC(=O)Nc1cc(N(C)C)ccc1)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)Nc1cccc(c1)N(C)C
• InChI: InChI=1S/C14H19N5OS/c1-4-12-17-18-13(21-12)9-15-14(20)16-10-6-5-7-11(8-10)19(2)3/h5-8H,4,9H2,1-3H3,(H2,15,16,20)
• InChIKey: BFZWZVHHJNIJCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.419099
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5839018
• LogD (pH = 7.4): 1.6051388
• Log P: 1.6054168
• 摩尔折射率: 87.2614 cm^3
• 极化性: 31.308338 Å^3
• 极化表面积: 70.15 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: 3
• 质子供体: 2
• Log P: 2.04
• LOG S: -3.17
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5