N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-2,3,6-trimethylquinoline-4-carboxamide

• ChemBase编号: 432055
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: c1(sc(nn1)N)C(NC(=O)c1c2c(nc(c1C)C)ccc(c2)C)(C)C
• Canonical SMILES: Cc1ccc2c(c1)c(C(=O)NC(c1nnc(s1)N)(C)C)c(c(n2)C)C
• InChI: InChI=1S/C18H21N5OS/c1-9-6-7-13-12(8-9)14(10(2)11(3)20-13)15(24)21-18(4,5)16-22-23-17(19)25-16/h6-8H,1-5H3,(H2,19,23)(H,21,24)
• InChIKey: YNDYDNPNULYTJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-2,3,6-trimethylquinoline-4-carboxamide
• IUPAC传统名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-2,3,6-trimethylquinoline-4-carboxamide
• 别名: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)-1-methylethyl]-2,3,6-trimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.090829
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7803893
• LogD (pH = 7.4): 2.7928088
• Log P: 2.7929697
• 摩尔折射率: 101.28 cm^3
• 极化性: 38.232067 Å^3
• 极化表面积: 93.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.8
• LOG S: -4.18
• 极化表面积: 93.79 Å^2
• 可自由旋转的化学键: 3