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

• ChemBase编号: 853346
• 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)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cc1)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C19H20N6O2/c26-19(15-3-1-14(2-4-15)17-5-6-23-24-17)20-12-16-11-18(22-13-21-16)25-7-9-27-10-8-25/h1-6,11,13H,7-10,12H2,(H,20,26)(H,23,24)
• InChIKey: XEVPGJDVSDTNNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.256851
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7261436
• LogD (pH = 7.4): 1.7509319
• Log P: 1.7512574
• 摩尔折射率: 103.056 cm^3
• 极化性: 39.02444 Å^3
• 极化表面积: 96.03 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: 2
• Log P: 0.24
• LOG S: -3.37
• 极化表面积: 96.03 Å^2
• 可自由旋转的化学键: 5