2-methyl-N-{2-[4-(thiomorpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}quinolin-4-amine

• ChemBase编号: 831887
• 分子式: C19H22N6OS
• 平均质量: 382.48258
• 单一同位素质量: 382.15758035
• SMILES: c1(nnn(c1)CCNc1c2c(nc(c1)C)cccc2)C(=O)N1CCSCC1
• Canonical SMILES: Cc1cc(NCCn2nnc(c2)C(=O)N2CCSCC2)c2c(n1)cccc2
• InChI: InChI=1S/C19H22N6OS/c1-14-12-17(15-4-2-3-5-16(15)21-14)20-6-7-25-13-18(22-23-25)19(26)24-8-10-27-11-9-24/h2-5,12-13H,6-11H2,1H3,(H,20,21)
• InChIKey: RTUWHIQLNSODPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{2-[4-(thiomorpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}quinolin-4-amine
• IUPAC传统名: 2-methyl-N-{2-[4-(thiomorpholine-4-carbonyl)-1,2,3-triazol-1-yl]ethyl}quinolin-4-amine
• 别名: 2-methyl-N-{2-[4-(thiomorpholin-4-ylcarbonyl)-1H-1,2,3-triazol-1-yl]ethyl}quinolin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.16333844
• LogD (pH = 7.4): 0.39671272
• Log P: 1.6287553
• 摩尔折射率: 119.9739 cm^3
• 极化性: 41.50683 Å^3
• 极化表面积: 75.94 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: 4
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.71
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5