1-{2-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-oxoethyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one

• ChemBase编号: 319690
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1(c(=O)nc(cc1C)C)CC(=O)N1CC(c2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CC(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H23N5O2/c1-13-10-14(2)25(20(27)21-13)12-18(26)24-9-5-6-15(11-24)19-22-16-7-3-4-8-17(16)23-19/h3-4,7-8,10,15H,5-6,9,11-12H2,1-2H3,(H,22,23)
• InChIKey: WNNWIDIJVWPMSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-oxoethyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-{2-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-oxoethyl}-4,6-dimethylpyrimidin-2-one
• 别名: 1-{2-[3-(1H-benzimidazol-2-yl)-1-piperidinyl]-2-oxoethyl}-4,6-dimethyl-2(1H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 11.727516
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.79016304
• LogD (pH = 7.4): 0.98549587
• Log P: 0.9887428
• 摩尔折射率: 102.9647 cm^3
• 极化性: 40.02666 Å^3
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.92
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 3