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

• ChemBase编号: 428221
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(c2c3OC(Cc3ccc2)CNC(=O)C2CN(CCC2)C)nc(cc(n1)C)C
• Canonical SMILES: CN1CCCC(C1)C(=O)NCC1Cc2c(O1)c(ccc2)c1nc(C)cc(n1)C
• InChI: InChI=1S/C22H28N4O2/c1-14-10-15(2)25-21(24-14)19-8-4-6-16-11-18(28-20(16)19)12-23-22(27)17-7-5-9-26(3)13-17/h4,6,8,10,17-18H,5,7,9,11-13H2,1-3H3,(H,23,27)
• InChIKey: AKYRJSNWLNNYOH-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}-1-methylpiperidine-3-carboxamide
• IUPAC传统名: N-{[7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methylpiperidine-3-carboxamide
• 别名: N-{[7-(4,6-dimethyl-2-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methyl-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.470915
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0173609
• LogD (pH = 7.4): 0.5597551
• Log P: 2.3445141
• 摩尔折射率: 119.7253 cm^3
• 极化性: 42.712166 Å^3
• 极化表面积: 67.35 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: 5
• 质子供体: 1
• Log P: 3.13
• LOG S: -3.82
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4