5-{2-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-oxoethyl}-2,6-dimethyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 449011
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1CC(c2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: Cc1nc(C)c(c(=O)[nH]1)CC(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H23N5O2/c1-12-15(20(27)22-13(2)21-12)10-18(26)25-9-5-6-14(11-25)19-23-16-7-3-4-8-17(16)24-19/h3-4,7-8,14H,5-6,9-11H2,1-2H3,(H,23,24)(H,21,22,27)
• InChIKey: BIXNWXJOWRJNSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-oxoethyl}-2,6-dimethyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-{2-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-oxoethyl}-2,6-dimethyl-3H-pyrimidin-4-one
• 别名: 5-{2-[3-(1H-benzimidazol-2-yl)-1-piperidinyl]-2-oxoethyl}-2,6-dimethyl-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.215892
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.48953235
• LogD (pH = 7.4): 0.67914855
• Log P: 0.6882082
• 摩尔折射率: 102.4013 cm^3
• 极化性: 40.02666 Å^3
• 极化表面积: 90.45 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: 2
• Log P: 1.74
• LOG S: -3.35
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 3