2-(2-methoxyethyl)-4-{4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl}morpholine

• ChemBase编号: 525806
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: n1(ncc(c1)c1nc(N2CC(OCC2)CCOC)ncc1)c1c(C)cccc1
• Canonical SMILES: COCCC1OCCN(C1)c1nccc(n1)c1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C21H25N5O2/c1-16-5-3-4-6-20(16)26-14-17(13-23-26)19-7-9-22-21(24-19)25-10-12-28-18(15-25)8-11-27-2/h3-7,9,13-14,18H,8,10-12,15H2,1-2H3
• InChIKey: BQVLWKHKSHLSJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethyl)-4-{4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl}morpholine
• IUPAC传统名: 2-(2-methoxyethyl)-4-{4-[1-(2-methylphenyl)pyrazol-4-yl]pyrimidin-2-yl}morpholine
• 别名: 2-(2-methoxyethyl)-4-{4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]-2-pyrimidinyl}morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.32179
• LogD (pH = 7.4): 3.3231149
• Log P: 3.3231318
• 摩尔折射率: 109.9176 cm^3
• 极化性: 43.030167 Å^3
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.27
• LOG S: -4.76
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 6