N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 765437
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: n1c(nc(cc1N)O)CCNC(=O)C1CN(Cc2occc2)CCC1
• Canonical SMILES: Nc1nc(CCNC(=O)C2CCCN(C2)Cc2ccco2)nc(c1)O
• InChI: InChI=1S/C17H23N5O3/c18-14-9-16(23)21-15(20-14)5-6-19-17(24)12-3-1-7-22(10-12)11-13-4-2-8-25-13/h2,4,8-9,12H,1,3,5-7,10-11H2,(H,19,24)(H3,18,20,21,23)
• InChIKey: QLTCLGFQMYCIMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide
• 别名: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-1-(2-furylmethyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.074887
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.7221047
• LogD (pH = 7.4): 0.04593419
• Log P: 1.2575053
• 摩尔折射率: 94.7337 cm^3
• 极化性: 35.36348 Å^3
• 极化表面积: 117.51 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: 6
• 质子供体: 3
• Log P: 1.27
• LOG S: -2.81
• 极化表面积: 117.51 Å^2
• 可自由旋转的化学键: 6