2-[(2,6-dichlorophenyl)methyl]-5-(3-propylmorpholine-4-carbonyl)pyrimidin-4-ol

• ChemBase编号: 599805
• 分子式: C19H21Cl2N3O3
• 平均质量: 410.29434
• 单一同位素质量: 409.09599691
• SMILES: C(=O)(c1c(nc(nc1)Cc1c(Cl)cccc1Cl)O)N1C(COCC1)CCC
• Canonical SMILES: CCCC1COCCN1C(=O)c1cnc(nc1O)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C19H21Cl2N3O3/c1-2-4-12-11-27-8-7-24(12)19(26)14-10-22-17(23-18(14)25)9-13-15(20)5-3-6-16(13)21/h3,5-6,10,12H,2,4,7-9,11H2,1H3,(H,22,23,25)
• InChIKey: UCZIAKPTHSASFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,6-dichlorophenyl)methyl]-5-(3-propylmorpholine-4-carbonyl)pyrimidin-4-ol
• IUPAC传统名: 2-[(2,6-dichlorophenyl)methyl]-5-(3-propylmorpholine-4-carbonyl)pyrimidin-4-ol
• 别名: 2-(2,6-dichlorobenzyl)-5-[(3-propylmorpholin-4-yl)carbonyl]pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.849416
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.766336
• LogD (pH = 7.4): 4.766188
• Log P: 4.7663383
• 摩尔折射率: 105.4627 cm^3
• 极化性: 40.03021 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.45
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5