6-[1-(2,1,3-benzoxadiazol-5-ylmethyl)piperidin-4-yl]-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 405087
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: n1c(cc(=O)[nH]c1C)C1CCN(Cc2cc3c(non3)cc2)CC1
• Canonical SMILES: O=c1cc(nc([nH]1)C)C1CCN(CC1)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C17H19N5O2/c1-11-18-15(9-17(23)19-11)13-4-6-22(7-5-13)10-12-2-3-14-16(8-12)21-24-20-14/h2-3,8-9,13H,4-7,10H2,1H3,(H,18,19,23)
• InChIKey: VHAOTMJRVNJIQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(2,1,3-benzoxadiazol-5-ylmethyl)piperidin-4-yl]-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-[1-(2,1,3-benzoxadiazol-5-ylmethyl)piperidin-4-yl]-2-methyl-3H-pyrimidin-4-one
• 别名: 6-[1-(2,1,3-benzoxadiazol-5-ylmethyl)piperidin-4-yl]-2-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.3886795
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1290133
• LogD (pH = 7.4): -0.42898908
• Log P: 0.56743306
• 摩尔折射率: 91.3787 cm^3
• 极化性: 34.988472 Å^3
• 极化表面积: 83.62 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: 6
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.65
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 3