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

• ChemBase编号: 430171
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(c(oc(c1)C)C)c1nc(nnc1)NCCCN1c2c(CCC1)cccc2
• Canonical SMILES: Cc1oc(c(c1)c1cnnc(n1)NCCCN1CCCc2c1cccc2)C
• InChI: InChI=1S/C21H25N5O/c1-15-13-18(16(2)27-15)19-14-23-25-21(24-19)22-10-6-12-26-11-5-8-17-7-3-4-9-20(17)26/h3-4,7,9,13-14H,5-6,8,10-12H2,1-2H3,(H,22,24,25)
• InChIKey: BGIPEDQLAXYREH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,5-dimethylfuran-3-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-(2,5-dimethylfuran-3-yl)-1,2,4-triazin-3-amine
• 别名: N-[3-(3,4-dihydro-1(2H)-quinolinyl)propyl]-5-(2,5-dimethyl-3-furyl)-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 13.821524
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9568148
• LogD (pH = 7.4): 3.2429562
• Log P: 3.248155
• 摩尔折射率: 111.596 cm^3
• 极化性: 41.134483 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: 4.94
• LOG S: -6.2
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 6