N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-3-(1H-pyrazol-1-yl)benzamide

• ChemBase编号: 689008
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: c1(N2CCOCC2)cc(ncn1)CNC(=O)c1cc(n2nccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)n1cccn1)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C19H20N6O2/c26-19(15-3-1-4-17(11-15)25-6-2-5-23-25)20-13-16-12-18(22-14-21-16)24-7-9-27-10-8-24/h1-6,11-12,14H,7-10,13H2,(H,20,26)
• InChIKey: ZUMUPCXTDKRYTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-3-(1H-pyrazol-1-yl)benzamide
• IUPAC传统名: N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-3-(pyrazol-1-yl)benzamide
• 别名: N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}-3-(1H-pyrazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.969467
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4747941
• LogD (pH = 7.4): 1.4994919
• Log P: 1.4998163
• 摩尔折射率: 102.9661 cm^3
• 极化性: 38.355587 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.24
• LOG S: -3.37
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5