5-{3-[6-(morpholin-4-yl)pyrimidin-4-yl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 628348
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(C(=O)N2CC(c3cc(N4CCOCC4)ncn3)CCC2)c[nH]c(=O)cc1
• Canonical SMILES: O=C(c1ccc(=O)[nH]c1)N1CCCC(C1)c1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C19H23N5O3/c25-18-4-3-14(11-20-18)19(26)24-5-1-2-15(12-24)16-10-17(22-13-21-16)23-6-8-27-9-7-23/h3-4,10-11,13,15H,1-2,5-9,12H2,(H,20,25)
• InChIKey: YKNHVSSBEQJZBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[6-(morpholin-4-yl)pyrimidin-4-yl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-{3-[6-(morpholin-4-yl)pyrimidin-4-yl]piperidine-1-carbonyl}-1H-pyridin-2-one
• 别名: 5-({3-[6-(4-morpholinyl)-4-pyrimidinyl]-1-piperidinyl}carbonyl)-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 10.587156
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.16121742
• LogD (pH = 7.4): 0.20889828
• Log P: 0.20979567
• 摩尔折射率: 102.3747 cm^3
• 极化性: 37.782265 Å^3
• 极化表面积: 87.66 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: -1.52
• LOG S: -1.91
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 3