2,6-dimethyl-5-{2-oxo-2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 562732
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: O=C(N1CCC(CC1)OCc1cccnc1)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C19H24N4O3/c1-13-17(19(25)22-14(2)21-13)10-18(24)23-8-5-16(6-9-23)26-12-15-4-3-7-20-11-15/h3-4,7,11,16H,5-6,8-10,12H2,1-2H3,(H,21,22,25)
• InChIKey: KDLCRMQABSDEJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-5-{2-oxo-2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2,6-dimethyl-5-{2-oxo-2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethyl}-3H-pyrimidin-4-one
• 别名: 2,6-dimethyl-5-{2-oxo-2-[4-(3-pyridinylmethoxy)-1-piperidinyl]ethyl}-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.217194
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7389767
• LogD (pH = 7.4): -0.6853756
• Log P: -0.6787375
• 摩尔折射率: 98.3391 cm^3
• 极化性: 37.366604 Å^3
• 极化表面积: 83.89 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: 1
• Log P: 0.64
• LOG S: -1.04
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 5