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

• ChemBase编号: 770580
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c1(nc(nc(c1)C1CCN(CC(=O)NCC)CC1)C)N1CCOCC1
• Canonical SMILES: CCNC(=O)CN1CCC(CC1)c1cc(nc(n1)C)N1CCOCC1
• InChI: InChI=1S/C18H29N5O2/c1-3-19-18(24)13-22-6-4-15(5-7-22)16-12-17(21-14(2)20-16)23-8-10-25-11-9-23/h12,15H,3-11,13H2,1-2H3,(H,19,24)
• InChIKey: IANUMATWQCESMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.030752
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1139646
• LogD (pH = 7.4): 0.78933924
• Log P: 1.0334613
• 摩尔折射率: 99.0332 cm^3
• 极化性: 37.285088 Å^3
• 极化表面积: 70.59 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: 0.0
• LOG S: -3.04
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5