4-(1-{4-[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]phenyl}ethyl)morpholine

• ChemBase编号: 385528
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(nc(nc(c1)c1ccc(C(N2CCOCC2)C)cc1)C)n1nccc1
• Canonical SMILES: Cc1nc(cc(n1)n1cccn1)c1ccc(cc1)C(N1CCOCC1)C
• InChI: InChI=1S/C20H23N5O/c1-15(24-10-12-26-13-11-24)17-4-6-18(7-5-17)19-14-20(23-16(2)22-19)25-9-3-8-21-25/h3-9,14-15H,10-13H2,1-2H3
• InChIKey: NRNPUVZYJRCQKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{4-[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]phenyl}ethyl)morpholine
• IUPAC传统名: 4-(1-{4-[2-methyl-6-(pyrazol-1-yl)pyrimidin-4-yl]phenyl}ethyl)morpholine
• 别名: 4-(1-{4-[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]phenyl}ethyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2690362
• LogD (pH = 7.4): 2.946319
• Log P: 3.269352
• 摩尔折射率: 102.8221 cm^3
• 极化性: 40.212112 Å^3
• 极化表面积: 56.07 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: 3.32
• LOG S: -3.58
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 4