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

• ChemBase编号: 391065
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(c2nc(nnc2)NCCCN2c3c(CCC2)cccc3)oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)c1cnnc(n1)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C20H23N5O/c1-15-9-10-19(26-15)17-14-22-24-20(23-17)21-11-5-13-25-12-4-7-16-6-2-3-8-18(16)25/h2-3,6,8-10,14H,4-5,7,11-13H2,1H3,(H,21,23,24)
• InChIKey: CPDDXXODZJBFPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.705919
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6772866
• LogD (pH = 7.4): 2.9633965
• Log P: 2.968595
• 摩尔折射率: 106.3238 cm^3
• 极化性: 39.37333 Å^3
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.95
• LOG S: -5.88
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 6