2-(4-chlorophenyl)-4-[2-(pyridin-2-yl)pyrimidine-5-carbonyl]morpholine

• ChemBase编号: 586327
• 分子式: C20H17ClN4O2
• 平均质量: 380.82758
• 单一同位素质量: 380.10400348
• SMILES: N1(C(=O)c2cnc(nc2)c2ncccc2)CC(c2ccc(cc2)Cl)OCC1
• Canonical SMILES: Clc1ccc(cc1)C1OCCN(C1)C(=O)c1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C20H17ClN4O2/c21-16-6-4-14(5-7-16)18-13-25(9-10-27-18)20(26)15-11-23-19(24-12-15)17-3-1-2-8-22-17/h1-8,11-12,18H,9-10,13H2
• InChIKey: CNTHIYIDXRXCED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-4-[2-(pyridin-2-yl)pyrimidine-5-carbonyl]morpholine
• IUPAC传统名: 2-(4-chlorophenyl)-4-[2-(pyridin-2-yl)pyrimidine-5-carbonyl]morpholine
• 别名: 2-(4-chlorophenyl)-4-[(2-pyridin-2-ylpyrimidin-5-yl)carbonyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.858365
• LogD (pH = 7.4): 2.8584023
• Log P: 2.8584027
• 摩尔折射率: 112.6384 cm^3
• 极化性: 39.554573 Å^3
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.56
• LOG S: -3.31
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 3