5-(2,5-dimethylfuran-3-yl)-3-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]-1,2,4-triazine

• ChemBase编号: 363881
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(c(oc(c1)C)C)c1nc(N2CC(C(=O)c3n(ccn3)C)CCC2)nnc1
• Canonical SMILES: Cc1oc(c(c1)c1cnnc(n1)N1CCCC(C1)C(=O)c1nccn1C)C
• InChI: InChI=1S/C19H22N6O2/c1-12-9-15(13(2)27-12)16-10-21-23-19(22-16)25-7-4-5-14(11-25)17(26)18-20-6-8-24(18)3/h6,8-10,14H,4-5,7,11H2,1-3H3
• InChIKey: XQMOSSPSBVHDSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,5-dimethylfuran-3-yl)-3-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]-1,2,4-triazine
• IUPAC传统名: 5-(2,5-dimethylfuran-3-yl)-3-[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]-1,2,4-triazine
• 别名: {1-[5-(2,5-dimethyl-3-furyl)-1,2,4-triazin-3-yl]-3-piperidinyl}(1-methyl-1H-imidazol-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.547464
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8791544
• LogD (pH = 7.4): 1.8950403
• Log P: 1.8952473
• 摩尔折射率: 103.9109 cm^3
• 极化性: 38.715584 Å^3
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.35
• LOG S: -4.31
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 4