N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-5-(oxolan-2-yl)thiophene-2-carboxamide

• ChemBase编号: 840548
• 分子式: C15H20N6O2S
• 平均质量: 348.4233
• 单一同位素质量: 348.13684491
• SMILES: c1(nc(nc(n1)CNC(=O)c1sc(cc1)C1OCCC1)N)N(C)C
• Canonical SMILES: Nc1nc(CNC(=O)c2ccc(s2)C2CCCO2)nc(n1)N(C)C
• InChI: InChI=1S/C15H20N6O2S/c1-21(2)15-19-12(18-14(16)20-15)8-17-13(22)11-6-5-10(24-11)9-4-3-7-23-9/h5-6,9H,3-4,7-8H2,1-2H3,(H,17,22)(H2,16,18,19,20)
• InChIKey: ODKYXOVACXQOKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-5-(oxolan-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-5-(oxolan-2-yl)thiophene-2-carboxamide
• 别名: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-5-(tetrahydro-2-furanyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.590786
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.9768519
• LogD (pH = 7.4): 2.01409
• Log P: 2.0145864
• 摩尔折射率: 95.0933 cm^3
• 极化性: 33.983063 Å^3
• 极化表面积: 106.26 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: 2
• Log P: -1.17
• LOG S: -2.05
• 极化表面积: 106.26 Å^2
• 可自由旋转的化学键: 5