5-chloro-4,6-dimethyl-3-[4-(pyrimidin-2-yloxy)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 579322
• 分子式: C17H19ClN4O3
• 平均质量: 362.81076
• 单一同位素质量: 362.11456817
• SMILES: c1(c(c(c([nH]c1=O)C)Cl)C)C(=O)N1CCC(Oc2ncccn2)CC1
• Canonical SMILES: O=C(c1c(=O)[nH]c(c(c1C)Cl)C)N1CCC(CC1)Oc1ncccn1
• InChI: InChI=1S/C17H19ClN4O3/c1-10-13(15(23)21-11(2)14(10)18)16(24)22-8-4-12(5-9-22)25-17-19-6-3-7-20-17/h3,6-7,12H,4-5,8-9H2,1-2H3,(H,21,23)
• InChIKey: FCSTYDMCVPMDSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-4,6-dimethyl-3-[4-(pyrimidin-2-yloxy)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-chloro-4,6-dimethyl-3-[4-(pyrimidin-2-yloxy)piperidine-1-carbonyl]-1H-pyridin-2-one
• 别名: 5-chloro-4,6-dimethyl-3-{[4-(pyrimidin-2-yloxy)piperidin-1-yl]carbonyl}pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.672013
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6059951
• LogD (pH = 7.4): 0.603981
• Log P: 0.6060318
• 摩尔折射率: 95.147 cm^3
• 极化性: 35.561516 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.39
• LOG S: -2.18
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 3