2,2-dimethyl-4-{4-[1-(3-methylphenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl}morpholine

• ChemBase编号: 682625
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(cn(nc1)c1cc(ccc1)C)c1nc(N2CC(OCC2)(C)C)ncc1
• Canonical SMILES: Cc1cccc(c1)n1ncc(c1)c1ccnc(n1)N1CCOC(C1)(C)C
• InChI: InChI=1S/C20H23N5O/c1-15-5-4-6-17(11-15)25-13-16(12-22-25)18-7-8-21-19(23-18)24-9-10-26-20(2,3)14-24/h4-8,11-13H,9-10,14H2,1-3H3
• InChIKey: IRRZUMYLDSGPKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-4-{4-[1-(3-methylphenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl}morpholine
• IUPAC传统名: 2,2-dimethyl-4-{4-[1-(3-methylphenyl)pyrazol-4-yl]pyrimidin-2-yl}morpholine
• 别名: 2,2-dimethyl-4-{4-[1-(3-methylphenyl)-1H-pyrazol-4-yl]-2-pyrimidinyl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9461982
• LogD (pH = 7.4): 3.9475152
• Log P: 3.9475322
• 摩尔折射率: 103.3955 cm^3
• 极化性: 40.513794 Å^3
• 极化表面积: 56.07 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: 4
• 质子供体: 0
• Log P: 4.14
• LOG S: -5.28
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 3