N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-5-(oxolan-2-yl)thiophene-2-carboxamide

• ChemBase编号: 393957
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: c1(sc(cc1)C1OCCC1)C(=O)N(Cc1cnc(nc1)NC)C
• Canonical SMILES: CNc1ncc(cn1)CN(C(=O)c1ccc(s1)C1CCCO1)C
• InChI: InChI=1S/C16H20N4O2S/c1-17-16-18-8-11(9-19-16)10-20(2)15(21)14-6-5-13(23-14)12-4-3-7-22-12/h5-6,8-9,12H,3-4,7,10H2,1-2H3,(H,17,18,19)
• InChIKey: KAWJKMXXEKFVID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-5-(oxolan-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-5-(oxolan-2-yl)thiophene-2-carboxamide
• 别名: N-methyl-N-{[2-(methylamino)-5-pyrimidinyl]methyl}-5-(tetrahydro-2-furanyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 16.555765
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6087679
• LogD (pH = 7.4): 1.6104063
• Log P: 1.6104273
• 摩尔折射率: 91.7988 cm^3
• 极化性: 33.672295 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 0.49
• LOG S: -2.04
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5