5-(5-methylfuran-2-yl)-N-{[1-(morpholin-4-yl)cycloheptyl]methyl}-1,2,4-triazin-3-amine

• ChemBase编号: 415088
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(c2nc(nnc2)NCC2(N3CCOCC3)CCCCCC2)oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)c1cnnc(n1)NCC1(CCCCCC1)N1CCOCC1
• InChI: InChI=1S/C20H29N5O2/c1-16-6-7-18(27-16)17-14-22-24-19(23-17)21-15-20(8-4-2-3-5-9-20)25-10-12-26-13-11-25/h6-7,14H,2-5,8-13,15H2,1H3,(H,21,23,24)
• InChIKey: KTQDHIZQTQKGOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-methylfuran-2-yl)-N-{[1-(morpholin-4-yl)cycloheptyl]methyl}-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(5-methylfuran-2-yl)-N-{[1-(morpholin-4-yl)cycloheptyl]methyl}-1,2,4-triazin-3-amine
• 别名: 5-(5-methyl-2-furyl)-N-{[1-(4-morpholinyl)cycloheptyl]methyl}-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 13.067564
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.24404138
• LogD (pH = 7.4): 1.9651345
• Log P: 2.4821653
• 摩尔折射率: 107.6286 cm^3
• 极化性: 41.250767 Å^3
• 极化表面积: 76.31 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: 6
• 质子供体: 1
• Log P: 4.52
• LOG S: -3.32
• 极化表面积: 76.31 Å^2
• 可自由旋转的化学键: 5