N,3,6-trimethyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-1-benzofuran-2-carboxamide

• ChemBase编号: 418653
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)N(Cc1cnc(nc1)NC)C
• Canonical SMILES: CNc1ncc(cn1)CN(C(=O)c1oc2c(c1C)ccc(c2)C)C
• InChI: InChI=1S/C18H20N4O2/c1-11-5-6-14-12(2)16(24-15(14)7-11)17(23)22(4)10-13-8-20-18(19-3)21-9-13/h5-9H,10H2,1-4H3,(H,19,20,21)
• InChIKey: JNPDOOIRGRJMSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3,6-trimethyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-1-benzofuran-2-carboxamide
• IUPAC传统名: N,3,6-trimethyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-1-benzofuran-2-carboxamide
• 别名: N,3,6-trimethyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-1-benzofuran-2-carboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 2.3297114
• Log P: 2.3297324
• 摩尔折射率: 95.1475 cm^3
• 极化性: 35.536385 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 16.555763
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3280733

Provided by Chembridge

• Log P: 2.71
• LOG S: -3.88
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1