N-methyl-5-(5-methylfuran-2-yl)-N-(pyrazin-2-ylmethyl)-1,2,4-triazin-3-amine

• ChemBase编号: 334792
• 分子式: C14H14N6O
• 平均质量: 282.30056
• 单一同位素质量: 282.1229091
• SMILES: c1(nc(c2oc(cc2)C)cnn1)N(Cc1nccnc1)C
• Canonical SMILES: Cc1ccc(o1)c1cnnc(n1)N(Cc1cnccn1)C
• InChI: InChI=1S/C14H14N6O/c1-10-3-4-13(21-10)12-8-17-19-14(18-12)20(2)9-11-7-15-5-6-16-11/h3-8H,9H2,1-2H3
• InChIKey: UVCXIARKLRXBIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-(5-methylfuran-2-yl)-N-(pyrazin-2-ylmethyl)-1,2,4-triazin-3-amine
• IUPAC传统名: N-methyl-5-(5-methylfuran-2-yl)-N-(pyrazin-2-ylmethyl)-1,2,4-triazin-3-amine
• 别名: N-methyl-5-(5-methyl-2-furyl)-N-(2-pyrazinylmethyl)-1,2,4-triazin-3-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5202709
• LogD (pH = 7.4): 0.5202791
• Log P: 0.52027917
• 摩尔折射率: 79.0416 cm^3
• 极化性: 29.875156 Å^3
• 极化表面积: 80.83 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: 1.11
• LOG S: -2.68
• 极化表面积: 80.83 Å^2
• 可自由旋转的化学键: 4