methyl 6-({[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]carbamoyl}amino)-1,2,3,4-tetrahydroquinoline-1-carboxylate

• ChemBase编号: 681348
• 分子式: C16H20N6O3S
• 平均质量: 376.4334
• 单一同位素质量: 376.13175953
• SMILES: N1(c2c(cc(NC(=O)NCCc3sc(nn3)N)cc2)CCC1)C(=O)OC
• Canonical SMILES: COC(=O)N1CCCc2c1ccc(c2)NC(=O)NCCc1nnc(s1)N
• InChI: InChI=1S/C16H20N6O3S/c1-25-16(24)22-8-2-3-10-9-11(4-5-12(10)22)19-15(23)18-7-6-13-20-21-14(17)26-13/h4-5,9H,2-3,6-8H2,1H3,(H2,17,21)(H2,18,19,23)
• InChIKey: PUXZXMHCLGNFGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-({[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]carbamoyl}amino)-1,2,3,4-tetrahydroquinoline-1-carboxylate
• IUPAC传统名: methyl 6-({[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]carbamoyl}amino)-3,4-dihydro-2H-quinoline-1-carboxylate
• 别名: methyl 6-[({[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]amino}carbonyl)amino]-3,4-dihydroquinoline-1(2H)-carboxylate

理论计算性质

JChem

• Acid pKa: 13.465894
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.97163004
• LogD (pH = 7.4): 0.9716335
• Log P: 0.9716339
• 摩尔折射率: 100.1514 cm^3
• 极化性: 36.31977 Å^3
• 极化表面积: 122.47 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: 5
• 质子供体: 3
• Log P: 1.7
• LOG S: -3.4
• 极化表面积: 122.47 Å^2
• 可自由旋转的化学键: 5