N-({1-[6-amino-2-(morpholin-4-yl)pyrimidin-4-yl]piperidin-4-yl}methyl)acetamide

• ChemBase编号: 849876
• 分子式: C16H26N6O2
• 平均质量: 334.41664
• 单一同位素质量: 334.2117241
• SMILES: c1(nc(N2CCC(CNC(=O)C)CC2)cc(n1)N)N1CCOCC1
• Canonical SMILES: CC(=O)NCC1CCN(CC1)c1cc(N)nc(n1)N1CCOCC1
• InChI: InChI=1S/C16H26N6O2/c1-12(23)18-11-13-2-4-21(5-3-13)15-10-14(17)19-16(20-15)22-6-8-24-9-7-22/h10,13H,2-9,11H2,1H3,(H,18,23)(H2,17,19,20)
• InChIKey: IBDLGQOVXMQISV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[6-amino-2-(morpholin-4-yl)pyrimidin-4-yl]piperidin-4-yl}methyl)acetamide
• IUPAC传统名: N-({1-[6-amino-2-(morpholin-4-yl)pyrimidin-4-yl]piperidin-4-yl}methyl)acetamide
• 别名: N-({1-[6-amino-2-(4-morpholinyl)-4-pyrimidinyl]-4-piperidinyl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.281186
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.6202568
• LogD (pH = 7.4): 0.49051866
• Log P: 0.576723
• 摩尔折射率: 95.571 cm^3
• 极化性: 34.538845 Å^3
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.55
• LOG S: -2.11
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 4