4-hydroxy-2-methyl-N-[1-(morpholine-4-carbonyl)piperidin-4-yl]pyrimidine-5-carboxamide

• ChemBase编号: 643949
• 分子式: C16H23N5O4
• 平均质量: 349.38492
• 单一同位素质量: 349.17500424
• SMILES: C(=O)(N1CCC(NC(=O)c2c(nc(nc2)C)O)CC1)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)N1CCC(CC1)NC(=O)c1cnc(nc1O)C
• InChI: InChI=1S/C16H23N5O4/c1-11-17-10-13(14(22)18-11)15(23)19-12-2-4-20(5-3-12)16(24)21-6-8-25-9-7-21/h10,12H,2-9H2,1H3,(H,19,23)(H,17,18,22)
• InChIKey: LOKHQDWYTPLNQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-methyl-N-[1-(morpholine-4-carbonyl)piperidin-4-yl]pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-2-methyl-N-[1-(morpholine-4-carbonyl)piperidin-4-yl]pyrimidine-5-carboxamide
• 别名: 4-hydroxy-2-methyl-N-[1-(morpholin-4-ylcarbonyl)piperidin-4-yl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.947787
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.1797685
• LogD (pH = 7.4): -0.17988236
• Log P: -0.17976281
• 摩尔折射率: 90.8831 cm^3
• 极化性: 33.88583 Å^3
• 极化表面积: 107.89 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.66
• LOG S: -2.49
• 极化表面积: 107.89 Å^2
• 可自由旋转的化学键: 2