N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-2-(phenylformamido)acetamide

• ChemBase编号: 378207
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c1(N2CCOCC2)cc(ncn1)CNC(=O)CNC(=O)c1ccccc1
• Canonical SMILES: O=C(CNC(=O)c1ccccc1)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C18H21N5O3/c24-17(12-20-18(25)14-4-2-1-3-5-14)19-11-15-10-16(22-13-21-15)23-6-8-26-9-7-23/h1-5,10,13H,6-9,11-12H2,(H,19,24)(H,20,25)
• InChIKey: UVEYXKUKBKNKBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-2-(phenylformamido)acetamide
• IUPAC传统名: N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-2-(phenylformamido)acetamide
• 别名: N-[2-({[6-(4-morpholinyl)-4-pyrimidinyl]methyl}amino)-2-oxoethyl]benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.249529
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.28373316
• LogD (pH = 7.4): 0.30839014
• Log P: 0.3087145
• 摩尔折射率: 97.4079 cm^3
• 极化性: 36.20545 Å^3
• 极化表面积: 96.45 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: 2
• Log P: -0.67
• LOG S: -2.53
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 6