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

• ChemBase编号: 746994
• 分子式: C15H18N6O2S
• 平均质量: 346.40742
• 单一同位素质量: 346.12119485
• SMILES: N1(c2c(cc(NC(=O)NCc3sc(nn3)N)cc2)C)C(=O)CCC1
• Canonical SMILES: O=C(Nc1ccc(c(c1)C)N1CCCC1=O)NCc1nnc(s1)N
• InChI: InChI=1S/C15H18N6O2S/c1-9-7-10(4-5-11(9)21-6-2-3-13(21)22)18-15(23)17-8-12-19-20-14(16)24-12/h4-5,7H,2-3,6,8H2,1H3,(H2,16,20)(H2,17,18,23)
• InChIKey: ONRSOXCRYOKSJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.548166
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.37129474
• LogD (pH = 7.4): 0.37129688
• Log P: 0.3712972
• 摩尔折射率: 93.8543 cm^3
• 极化性: 33.685318 Å^3
• 极化表面积: 113.24 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: 0.54
• LOG S: -2.19
• 极化表面积: 113.24 Å^2
• 可自由旋转的化学键: 4