N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-3-(1-methylpiperidin-3-yl)propanamide

• ChemBase编号: 784179
• 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)CCC1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)CCC(=O)NCCc1nc(N)cc(n1)O
• InChI: InChI=1S/C15H25N5O2/c1-20-8-2-3-11(10-20)4-5-14(21)17-7-6-13-18-12(16)9-15(22)19-13/h9,11H,2-8,10H2,1H3,(H,17,21)(H3,16,18,19,22)
• InChIKey: AWPQBUWBRLWJOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-3-(1-methylpiperidin-3-yl)propanamide
• IUPAC传统名: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-3-(1-methylpiperidin-3-yl)propanamide
• 别名: N-[2-(4-amino-6-hydroxy-2-pyrimidinyl)ethyl]-3-(1-methyl-3-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 12.083201
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.3002162
• LogD (pH = 7.4): -0.6805545
• Log P: 1.0148462
• 摩尔折射率: 86.9833 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.45
• LOG S: -2.37
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 6