2-hydroxy-3-methyl-1-{4-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}butan-1-one

• ChemBase编号: 464943
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: c1(nc(nc(c1)C1CCN(C(=O)C(C(C)C)O)CC1)C)N1CCOCC1
• Canonical SMILES: CC(C(C(=O)N1CCC(CC1)c1cc(nc(n1)C)N1CCOCC1)O)C
• InChI: InChI=1S/C19H30N4O3/c1-13(2)18(24)19(25)23-6-4-15(5-7-23)16-12-17(21-14(3)20-16)22-8-10-26-11-9-22/h12-13,15,18,24H,4-11H2,1-3H3
• InChIKey: IQRZPTSMSZIJJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-3-methyl-1-{4-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}butan-1-one
• IUPAC传统名: 2-hydroxy-3-methyl-1-{4-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}butan-1-one
• 别名: 3-methyl-1-{4-[2-methyl-6-(4-morpholinyl)-4-pyrimidinyl]-1-piperidinyl}-1-oxo-2-butanol

理论计算性质

JChem

• Acid pKa: 12.947267
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2309691
• LogD (pH = 7.4): 1.6170061
• Log P: 1.6250571
• 摩尔折射率: 100.944 cm^3
• 极化性: 38.310863 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.38
• LOG S: -2.17
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 4