6-(1-methylpiperidin-4-yl)-2-[(phenylsulfanyl)methyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 465956
• 分子式: C17H21N3OS
• 平均质量: 315.43314
• 单一同位素质量: 315.14053331
• SMILES: n1c(cc(=O)[nH]c1CSc1ccccc1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)c1nc(CSc2ccccc2)[nH]c(=O)c1
• InChI: InChI=1S/C17H21N3OS/c1-20-9-7-13(8-10-20)15-11-17(21)19-16(18-15)12-22-14-5-3-2-4-6-14/h2-6,11,13H,7-10,12H2,1H3,(H,18,19,21)
• InChIKey: COVIWQPTHKQKIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-methylpiperidin-4-yl)-2-[(phenylsulfanyl)methyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-(1-methylpiperidin-4-yl)-2-[(phenylsulfanyl)methyl]-3H-pyrimidin-4-one
• 别名: 6-(1-methylpiperidin-4-yl)-2-[(phenylthio)methyl]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.397992
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3935972
• LogD (pH = 7.4): 0.18618646
• Log P: 1.3120495
• 摩尔折射率: 93.0947 cm^3
• 极化性: 35.396072 Å^3
• 极化表面积: 44.7 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: 3
• 质子供体: 1
• Log P: 1.49
• LOG S: -2.77
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4