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

• ChemBase编号: 365371
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: c1(nc(nc(c1)C1CCN(C(=O)C(CC)CC)CC1)C)N1CCOCC1
• Canonical SMILES: CCC(C(=O)N1CCC(CC1)c1cc(nc(n1)C)N1CCOCC1)CC
• InChI: InChI=1S/C20H32N4O2/c1-4-16(5-2)20(25)24-8-6-17(7-9-24)18-14-19(22-15(3)21-18)23-10-12-26-13-11-23/h14,16-17H,4-13H2,1-3H3
• InChIKey: SWDBPVKJVGCQRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-1-{4-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}butan-1-one
• IUPAC传统名: 2-ethyl-1-{4-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}butan-1-one
• 别名: 4-{6-[1-(2-ethylbutanoyl)-4-piperidinyl]-2-methyl-4-pyrimidinyl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6613011
• LogD (pH = 7.4): 3.0469654
• Log P: 3.0550106
• 摩尔折射率: 104.1557 cm^3
• 极化性: 39.508476 Å^3
• 极化表面积: 58.56 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: 0
• Log P: 1.89
• LOG S: -3.44
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5