2-[(3-fluorophenyl)methyl]-4-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]morpholine

• ChemBase编号: 359500
• 分子式: C21H19FN4O2
• 平均质量: 378.3995632
• 单一同位素质量: 378.14920409
• SMILES: N1(C(=O)c2cnc(nc2)c2cnccc2)CC(OCC1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CC1OCCN(C1)C(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C21H19FN4O2/c22-18-5-1-3-15(9-18)10-19-14-26(7-8-28-19)21(27)17-12-24-20(25-13-17)16-4-2-6-23-11-16/h1-6,9,11-13,19H,7-8,10,14H2
• InChIKey: QXAOIFDSSVIDIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-fluorophenyl)methyl]-4-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]morpholine
• IUPAC传统名: 2-[(3-fluorophenyl)methyl]-4-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]morpholine
• 别名: 2-(3-fluorobenzyl)-4-{[2-(3-pyridinyl)-5-pyrimidinyl]carbonyl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3200572
• LogD (pH = 7.4): 2.328266
• Log P: 2.3283718
• 摩尔折射率: 113.177 cm^3
• 极化性: 39.189365 Å^3
• 极化表面积: 68.21 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: 0
• Log P: 1.1
• LOG S: -2.9
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 4