1-{3-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-3-oxopropyl}-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 564206
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: n1(c(=O)cccc1C)CCC(=O)N1CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1cc(O)nc(n1)C)CCn1c(C)cccc1=O
• InChI: InChI=1S/C19H24N4O3/c1-13-5-3-7-19(26)23(13)10-8-18(25)22-9-4-6-15(12-22)16-11-17(24)21-14(2)20-16/h3,5,7,11,15H,4,6,8-10,12H2,1-2H3,(H,20,21,24)
• InChIKey: HDMIQCKEIZRLKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-3-oxopropyl}-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{3-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-3-oxopropyl}-6-methylpyridin-2-one
• 别名: 1-{3-[3-(6-hydroxy-2-methyl-4-pyrimidinyl)-1-piperidinyl]-3-oxopropyl}-6-methyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.99715
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4857526
• LogD (pH = 7.4): 1.485753
• Log P: 1.4857639
• 摩尔折射率: 100.9775 cm^3
• 极化性: 37.19424 Å^3
• 极化表面积: 86.63 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: 1
• Log P: -0.28
• LOG S: -2.87
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 4