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

• ChemBase编号: 483330
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: c1(c2nc(nnc2)NCC2(N(C)C)CCCCC2)oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)c1cnnc(n1)NCC1(CCCCC1)N(C)C
• InChI: InChI=1S/C17H25N5O/c1-13-7-8-15(23-13)14-11-19-21-16(20-14)18-12-17(22(2)3)9-5-4-6-10-17/h7-8,11H,4-6,9-10,12H2,1-3H3,(H,18,20,21)
• InChIKey: LTCRRURJIGXJMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.081515
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1419814
• LogD (pH = 7.4): 0.100834884
• Log P: 2.256097
• 摩尔折射率: 93.9531 cm^3
• 极化性: 35.764706 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: 5
• 质子供体: 1
• Log P: 4.05
• LOG S: -3.47
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 4