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

• ChemBase编号: 472370
• 分子式: C21H24N6O2
• 平均质量: 392.45426
• 单一同位素质量: 392.19607404
• SMILES: c1(nc(cc(n1)CC)c1cc(c2nn(CC(=O)N)cc2)ccc1)N1CCOCC1
• Canonical SMILES: CCc1nc(nc(c1)c1cccc(c1)c1ccn(n1)CC(=O)N)N1CCOCC1
• InChI: InChI=1S/C21H24N6O2/c1-2-17-13-19(24-21(23-17)26-8-10-29-11-9-26)16-5-3-4-15(12-16)18-6-7-27(25-18)14-20(22)28/h3-7,12-13H,2,8-11,14H2,1H3,(H2,22,28)
• InChIKey: IHERVTZKNUSPPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.855221
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5924451
• LogD (pH = 7.4): 2.6147313
• Log P: 2.6150231
• 摩尔折射率: 121.7284 cm^3
• 极化性: 44.211765 Å^3
• 极化表面积: 99.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.43
• LOG S: -4.14
• 极化表面积: 99.16 Å^2
• 可自由旋转的化学键: 6