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

• ChemBase编号: 823623
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: c1(nc(nc(c1)C(C)C)C)N(CCN1C(=O)CCCC1)C
• Canonical SMILES: O=C1CCCCN1CCN(c1cc(nc(n1)C)C(C)C)C
• InChI: InChI=1S/C16H26N4O/c1-12(2)14-11-15(18-13(3)17-14)19(4)9-10-20-8-6-5-7-16(20)21/h11-12H,5-10H2,1-4H3
• InChIKey: UUWLHLNPWQHZRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{methyl[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]amino}ethyl)piperidin-2-one
• IUPAC传统名: 1-{2-[(6-isopropyl-2-methylpyrimidin-4-yl)(methyl)amino]ethyl}piperidin-2-one
• 别名: 1-{2-[(6-isopropyl-2-methylpyrimidin-4-yl)(methyl)amino]ethyl}piperidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.48625
• LogD (pH = 7.4): 2.607235
• Log P: 2.6850953
• 摩尔折射率: 85.6683 cm^3
• 极化性: 32.097507 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 2.9
• LOG S: -3.8
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5