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

• ChemBase编号: 626387
• 分子式: C15H19N7O2S
• 平均质量: 361.42206
• 单一同位素质量: 361.13209388
• SMILES: C1(=O)N(c2cc(NC(=O)NC(c3sc(nn3)N)C)ccc2)CCN1C
• Canonical SMILES: O=C(NC(c1nnc(s1)N)C)Nc1cccc(c1)N1CCN(C1=O)C
• InChI: InChI=1S/C15H19N7O2S/c1-9(12-19-20-13(16)25-12)17-14(23)18-10-4-3-5-11(8-10)22-7-6-21(2)15(22)24/h3-5,8-9H,6-7H2,1-2H3,(H2,16,20)(H2,17,18,23)
• InChIKey: OHCKUNXEFWHXJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.162035
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.14191648
• LogD (pH = 7.4): 0.141918
• Log P: 0.14191875
• 摩尔折射率: 96.9128 cm^3
• 极化性: 34.916935 Å^3
• 极化表面积: 116.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.88
• LOG S: -2.59
• 极化表面积: 116.48 Å^2
• 可自由旋转的化学键: 4