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

• ChemBase编号: 611653
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: c1(cc(c2cc(c3n[nH]cc3)ccc2)ncn1)N1CCOCC1
• Canonical SMILES: O1CCN(CC1)c1ncnc(c1)c1cccc(c1)c1n[nH]cc1
• InChI: InChI=1S/C17H17N5O/c1-2-13(15-4-5-20-21-15)10-14(3-1)16-11-17(19-12-18-16)22-6-8-23-9-7-22/h1-5,10-12H,6-9H2,(H,20,21)
• InChIKey: YOKOFWYZSUDBOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.804288
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8445063
• LogD (pH = 7.4): 2.9032676
• Log P: 2.9040718
• 摩尔折射率: 89.7547 cm^3
• 极化性: 35.740498 Å^3
• 极化表面积: 66.93 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: 1
• Log P: 2.54
• LOG S: -3.61
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 3