N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N-methyl-5-(5-methylfuran-2-yl)-1,2,4-triazin-3-amine

• ChemBase编号: 657821
• 分子式: C17H16N6O
• 平均质量: 320.34854
• 单一同位素质量: 320.13855916
• SMILES: c1(n2c(nc1)cccc2)CN(c1nc(c2oc(cc2)C)cnn1)C
• Canonical SMILES: Cc1ccc(o1)c1cnnc(n1)N(Cc1cnc2n1cccc2)C
• InChI: InChI=1S/C17H16N6O/c1-12-6-7-15(24-12)14-10-19-21-17(20-14)22(2)11-13-9-18-16-5-3-4-8-23(13)16/h3-10H,11H2,1-2H3
• InChIKey: NWLREPGJWGBYFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.94171315
• LogD (pH = 7.4): 1.554862
• Log P: 1.5804569
• 摩尔折射率: 93.6335 cm^3
• 极化性: 34.62138 Å^3
• 极化表面积: 72.35 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: 6
• 质子供体: 0
• Log P: 2.63
• LOG S: -3.9
• 极化表面积: 72.35 Å^2
• 可自由旋转的化学键: 4