N-{[7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-methylpyrazine-2-carboxamide

• ChemBase编号: 729866
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c1(c2c3OC(Cc3ccc2)CNC(=O)c2ncc(nc2)C)nc(cc(n1)C)C
• Canonical SMILES: Cc1ncc(nc1)C(=O)NCC1Cc2c(O1)c(ccc2)c1nc(C)cc(n1)C
• InChI: InChI=1S/C21H21N5O2/c1-12-7-13(2)26-20(25-12)17-6-4-5-15-8-16(28-19(15)17)10-24-21(27)18-11-22-14(3)9-23-18/h4-7,9,11,16H,8,10H2,1-3H3,(H,24,27)
• InChIKey: LEDUBZLEWQJZJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-methylpyrazine-2-carboxamide
• IUPAC传统名: N-{[7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-methylpyrazine-2-carboxamide
• 别名: N-{[7-(4,6-dimethyl-2-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-methyl-2-pyrazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.83894
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6235526
• LogD (pH = 7.4): 1.6243155
• Log P: 1.6243254
• 摩尔折射率: 114.7292 cm^3
• 极化性: 40.223557 Å^3
• 极化表面积: 89.89 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: 1
• Log P: 2.99
• LOG S: -5.33
• 极化表面积: 89.89 Å^2
• 可自由旋转的化学键: 4