4,6-dimethyl-1-{2-oxo-2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethyl}-1,2-dihydropyrimidin-2-one

• ChemBase编号: 423935
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: n1(c(=O)nc(cc1C)C)CC(=O)N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: O=C(N1CCC(CC1)OCc1cccnc1)Cn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C19H24N4O3/c1-14-10-15(2)23(19(25)21-14)12-18(24)22-8-5-17(6-9-22)26-13-16-4-3-7-20-11-16/h3-4,7,10-11,17H,5-6,8-9,12-13H2,1-2H3
• InChIKey: LGIZDYBOWWNXTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-1-{2-oxo-2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethyl}-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 4,6-dimethyl-1-{2-oxo-2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethyl}pyrimidin-2-one
• 别名: 4,6-dimethyl-1-{2-oxo-2-[4-(3-pyridinylmethoxy)-1-piperidinyl]ethyl}-2(1H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 16.22622
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.43835217
• LogD (pH = 7.4): -0.37902832
• Log P: -0.37820294
• 摩尔折射率: 98.9025 cm^3
• 极化性: 37.366604 Å^3
• 极化表面积: 75.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.14
• LOG S: -1.93
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 5