1-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-5-methyl-5-(4-methylpent-3-en-1-yl)piperidin-2-one

• ChemBase编号: 862347
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: N1(C(=O)CCC(C1)(CCC=C(C)C)C)CCc1nc(cc(n1)O)N
• Canonical SMILES: CC(=CCCC1(C)CCC(=O)N(C1)CCc1nc(N)cc(n1)O)C
• InChI: InChI=1S/C18H28N4O2/c1-13(2)5-4-8-18(3)9-6-17(24)22(12-18)10-7-15-20-14(19)11-16(23)21-15/h5,11H,4,6-10,12H2,1-3H3,(H3,19,20,21,23)
• InChIKey: QXVQVIHXQIDNCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-5-methyl-5-(4-methylpent-3-en-1-yl)piperidin-2-one
• IUPAC传统名: 1-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-5-methyl-5-(4-methylpent-3-en-1-yl)piperidin-2-one
• 别名: 1-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-5-methyl-5-(4-methylpent-3-en-1-yl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.072126
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1747537
• LogD (pH = 7.4): 3.1750665
• Log P: 3.1750796
• 摩尔折射率: 97.2232 cm^3
• 极化性: 36.30436 Å^3
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.77
• LOG S: -3.93
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 6