3-{5-[2-(diethylamino)ethyl]-1,3,4-thiadiazol-2-yl}-1-[(1-methyl-5-oxopyrrolidin-3-yl)methyl]urea

• ChemBase编号: 637148
• 分子式: C15H26N6O2S
• 平均质量: 354.47094
• 单一同位素质量: 354.1837951
• SMILES: c1(sc(nn1)CCN(CC)CC)NC(=O)NCC1CN(C(=O)C1)C
• Canonical SMILES: CCN(CCc1nnc(s1)NC(=O)NCC1CC(=O)N(C1)C)CC
• InChI: InChI=1S/C15H26N6O2S/c1-4-21(5-2)7-6-12-18-19-15(24-12)17-14(23)16-9-11-8-13(22)20(3)10-11/h11H,4-10H2,1-3H3,(H2,16,17,19,23)
• InChIKey: PLWCWWWRNIQPKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.34276
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1007106
• LogD (pH = 7.4): -1.3326063
• Log P: -0.34193057
• 摩尔折射率: 96.56 cm^3
• 极化性: 35.54228 Å^3
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.71
• LOG S: -2.49
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 8