2-({1-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]-1-oxopropan-2-yl}sulfanyl)-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 657555
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: c1([nH]c(=O)cc(n1)C)SC(C(=O)N1CCC(CC1)(c1cnccc1)O)C
• Canonical SMILES: O=C(C(Sc1nc(C)cc(=O)[nH]1)C)N1CCC(CC1)(O)c1cccnc1
• InChI: InChI=1S/C18H22N4O3S/c1-12-10-15(23)21-17(20-12)26-13(2)16(24)22-8-5-18(25,6-9-22)14-4-3-7-19-11-14/h3-4,7,10-11,13,25H,5-6,8-9H2,1-2H3,(H,20,21,23)
• InChIKey: GRQCYFOIAVRHHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({1-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]-1-oxopropan-2-yl}sulfanyl)-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-({1-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]-1-oxopropan-2-yl}sulfanyl)-6-methyl-3H-pyrimidin-4-one
• 别名: 2-{[2-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-1-methyl-2-oxoethyl]thio}-6-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.69567
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.13663547
• LogD (pH = 7.4): 0.17167218
• Log P: 0.19136158
• 摩尔折射率: 101.4994 cm^3
• 极化性: 38.55539 Å^3
• 极化表面积: 94.89 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: 2
• Log P: 0.62
• LOG S: -2.46
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 4