5-(5-methylfuran-2-yl)-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]-1,2,4-triazin-3-amine

• ChemBase编号: 863220
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(c2nc(nnc2)NCCN2c3c(CCC2)cccc3)oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)c1cnnc(n1)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C19H21N5O/c1-14-8-9-18(25-14)16-13-21-23-19(22-16)20-10-12-24-11-4-6-15-5-2-3-7-17(15)24/h2-3,5,7-9,13H,4,6,10-12H2,1H3,(H,20,22,23)
• InChIKey: JHSLGJLEHVARKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-methylfuran-2-yl)-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]-1,2,4-triazin-3-amine
• IUPAC传统名: N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-5-(5-methylfuran-2-yl)-1,2,4-triazin-3-amine
• 别名: N-[2-(3,4-dihydro-1(2H)-quinolinyl)ethyl]-5-(5-methyl-2-furyl)-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 13.344459
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8901117
• LogD (pH = 7.4): 2.9083965
• Log P: 2.9086351
• 摩尔折射率: 101.4584 cm^3
• 极化性: 37.529697 Å^3
• 极化表面积: 67.08 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: 4.59
• LOG S: -5.47
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 5