2-methyl-5-[2-(morpholine-4-carbonyl)pyrrolidine-1-carbonyl]pyrimidin-4-ol

• ChemBase编号: 724314
• 分子式: C15H20N4O4
• 平均质量: 320.3437
• 单一同位素质量: 320.14845514
• SMILES: N1(C(=O)c2c(nc(nc2)C)O)C(C(=O)N2CCOCC2)CCC1
• Canonical SMILES: O=C(C1CCCN1C(=O)c1cnc(nc1O)C)N1CCOCC1
• InChI: InChI=1S/C15H20N4O4/c1-10-16-9-11(13(20)17-10)14(21)19-4-2-3-12(19)15(22)18-5-7-23-8-6-18/h9,12H,2-8H2,1H3,(H,16,17,20)
• InChIKey: HNGWUUAQQLOXNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[2-(morpholine-4-carbonyl)pyrrolidine-1-carbonyl]pyrimidin-4-ol
• IUPAC传统名: 2-methyl-5-[2-(morpholine-4-carbonyl)pyrrolidine-1-carbonyl]pyrimidin-4-ol
• 别名: 2-methyl-5-{[2-(morpholin-4-ylcarbonyl)pyrrolidin-1-yl]carbonyl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.929791
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.26112232
• LogD (pH = 7.4): 0.26100302
• Log P: 0.26112777
• 摩尔折射率: 82.5739 cm^3
• 极化性: 30.900068 Å^3
• 极化表面积: 95.86 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: 1
• Log P: -1.88
• LOG S: -1.24
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 2