N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-4-(piperidin-1-yl)butanamide

• ChemBase编号: 523575
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: n1c(nc(cc1N)O)CCNC(=O)CCCN1CCCCC1
• Canonical SMILES: O=C(NCCc1nc(N)cc(n1)O)CCCN1CCCCC1
• InChI: InChI=1S/C15H25N5O2/c16-12-11-15(22)19-13(18-12)6-7-17-14(21)5-4-10-20-8-2-1-3-9-20/h11H,1-10H2,(H,17,21)(H3,16,18,19,22)
• InChIKey: UDODRXURMGWIHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-4-(piperidin-1-yl)butanamide
• IUPAC传统名: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-4-(piperidin-1-yl)butanamide
• 别名: N-[2-(4-amino-6-hydroxy-2-pyrimidinyl)ethyl]-4-(1-piperidinyl)butanamide

理论计算性质

JChem

• Acid pKa: 12.101207
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.4311726
• LogD (pH = 7.4): -1.0467563
• Log P: 1.0566995
• 摩尔折射率: 87.1833 cm^3
• 极化性: 32.564945 Å^3
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.05
• LOG S: -2.71
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 7