2-(4-methylphenyl)-5-(3-propylmorpholine-4-carbonyl)pyrimidin-4-ol

• ChemBase编号: 552255
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: C(=O)(c1c(nc(nc1)c1ccc(cc1)C)O)N1C(COCC1)CCC
• Canonical SMILES: CCCC1COCCN1C(=O)c1cnc(nc1O)c1ccc(cc1)C
• InChI: InChI=1S/C19H23N3O3/c1-3-4-15-12-25-10-9-22(15)19(24)16-11-20-17(21-18(16)23)14-7-5-13(2)6-8-14/h5-8,11,15H,3-4,9-10,12H2,1-2H3,(H,20,21,23)
• InChIKey: TYZWNQKJSYGEAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methylphenyl)-5-(3-propylmorpholine-4-carbonyl)pyrimidin-4-ol
• IUPAC传统名: 2-(4-methylphenyl)-5-(3-propylmorpholine-4-carbonyl)pyrimidin-4-ol
• 别名: 2-(4-methylphenyl)-5-[(3-propylmorpholin-4-yl)carbonyl]pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.780805
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.174988
• LogD (pH = 7.4): 4.1748157
• Log P: 4.174991
• 摩尔折射率: 106.9591 cm^3
• 极化性: 36.878895 Å^3
• 极化表面积: 75.55 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: 2.01
• LOG S: -3.41
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 4