3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-[2-(morpholine-4-carbonyl)piperazin-1-yl]propan-1-one

• ChemBase编号: 399943
• 分子式: C18H27N5O4
• 平均质量: 377.43808
• 单一同位素质量: 377.20630437
• SMILES: C1(N(C(=O)CCc2c(nc(nc2C)O)C)CCNC1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(N1CCNCC1C(=O)N1CCOCC1)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C18H27N5O4/c1-12-14(13(2)21-18(26)20-12)3-4-16(24)23-6-5-19-11-15(23)17(25)22-7-9-27-10-8-22/h15,19H,3-11H2,1-2H3,(H,20,21,26)
• InChIKey: HPQCXVKCOLTFAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-[2-(morpholine-4-carbonyl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-[2-(morpholine-4-carbonyl)piperazin-1-yl]propan-1-one
• 别名: 4,6-dimethyl-5-{3-[2-(4-morpholinylcarbonyl)-1-piperazinyl]-3-oxopropyl}-2-pyrimidinol

理论计算性质

JChem

• Acid pKa: 13.365708
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.586146
• LogD (pH = 7.4): -1.1802197
• Log P: -1.0136567
• 摩尔折射率: 98.6318 cm^3
• 极化性: 38.0399 Å^3
• 极化表面积: 107.89 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: 7
• 质子供体: 2
• Log P: -1.94
• LOG S: -1.6
• 极化表面积: 107.89 Å^2
• 可自由旋转的化学键: 4