2-(morpholin-4-yl)-6-[3-(1H-pyrazol-3-yl)phenyl]pyrimidin-4-amine

• ChemBase编号: 768690
• 分子式: C17H18N6O
• 平均质量: 322.36442
• 单一同位素质量: 322.15420923
• SMILES: c1(nc(cc(n1)c1cc(c2n[nH]cc2)ccc1)N)N1CCOCC1
• Canonical SMILES: Nc1nc(nc(c1)c1cccc(c1)c1n[nH]cc1)N1CCOCC1
• InChI: InChI=1S/C17H18N6O/c18-16-11-15(20-17(21-16)23-6-8-24-9-7-23)13-3-1-2-12(10-13)14-4-5-19-22-14/h1-5,10-11H,6-9H2,(H,19,22)(H2,18,20,21)
• InChIKey: UODUEZCYYQQGPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-4-yl)-6-[3-(1H-pyrazol-3-yl)phenyl]pyrimidin-4-amine
• IUPAC传统名: 2-(morpholin-4-yl)-6-[3-(1H-pyrazol-3-yl)phenyl]pyrimidin-4-amine
• 别名: 2-(4-morpholinyl)-6-[3-(1H-pyrazol-3-yl)phenyl]-4-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.804166
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6629937
• LogD (pH = 7.4): 2.688052
• Log P: 2.7539318
• 摩尔折射率: 94.4011 cm^3
• 极化性: 36.86354 Å^3
• 极化表面积: 92.95 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: 2
• Log P: 2.53
• LOG S: -3.71
• 极化表面积: 92.95 Å^2
• 可自由旋转的化学键: 3