4-{4-ethyl-6-[3-(1H-pyrazol-3-yl)phenyl]pyrimidin-2-yl}morpholine

• ChemBase编号: 619404
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(nc(cc(n1)CC)c1cc(c2n[nH]cc2)ccc1)N1CCOCC1
• Canonical SMILES: CCc1nc(nc(c1)c1cccc(c1)c1n[nH]cc1)N1CCOCC1
• InChI: InChI=1S/C19H21N5O/c1-2-16-13-18(22-19(21-16)24-8-10-25-11-9-24)15-5-3-4-14(12-15)17-6-7-20-23-17/h3-7,12-13H,2,8-11H2,1H3,(H,20,23)
• InChIKey: UXDBYXURTQPOPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-ethyl-6-[3-(1H-pyrazol-3-yl)phenyl]pyrimidin-2-yl}morpholine
• IUPAC传统名: 4-{4-ethyl-6-[3-(1H-pyrazol-3-yl)phenyl]pyrimidin-2-yl}morpholine
• 别名: 4-{4-ethyl-6-[3-(1H-pyrazol-3-yl)phenyl]-2-pyrimidinyl}morpholine

理论计算性质

JChem

• Acid pKa: 14.804272
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.797651
• LogD (pH = 7.4): 3.8200135
• Log P: 3.8203063
• 摩尔折射率: 98.6056 cm^3
• 极化性: 39.35535 Å^3
• 极化表面积: 66.93 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: 4
• 质子供体: 1
• Log P: 3.57
• LOG S: -4.7
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 4