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

• ChemBase编号: 404679
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c1(nc(nc(c1)C1CN(C(=O)c2c[nH]c(=O)cc2)CCC1)C)N1CCOCC1
• Canonical SMILES: Cc1nc(cc(n1)N1CCOCC1)C1CCCN(C1)C(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C20H25N5O3/c1-14-22-17(11-18(23-14)24-7-9-28-10-8-24)16-3-2-6-25(13-16)20(27)15-4-5-19(26)21-12-15/h4-5,11-12,16H,2-3,6-10,13H2,1H3,(H,21,26)
• InChIKey: AJDOXOJHRQVOCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.587161
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6247031
• LogD (pH = 7.4): 0.99298525
• Log P: 1.0007318
• 摩尔折射率: 106.9991 cm^3
• 极化性: 39.54188 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: -1.24
• LOG S: -2.25
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 3