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

• ChemBase编号: 575684
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: c1(N2CCOCC2)cc(ncn1)CNC(=O)CC1CCCC1
• Canonical SMILES: O=C(CC1CCCC1)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C16H24N4O2/c21-16(9-13-3-1-2-4-13)17-11-14-10-15(19-12-18-14)20-5-7-22-8-6-20/h10,12-13H,1-9,11H2,(H,17,21)
• InChIKey: WQIUAVRJFXPDIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}acetamide
• IUPAC传统名: 2-cyclopentyl-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}acetamide
• 别名: 2-cyclopentyl-N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.154347
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3923758
• LogD (pH = 7.4): 1.4170345
• Log P: 1.4173584
• 摩尔折射率: 85.1102 cm^3
• 极化性: 32.23175 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 0.16
• LOG S: -2.87
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5