N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide

• ChemBase编号: 732469
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: c1(oc(C(=O)NCCc2nc(cc(n2)O)N)cc1)C(N1CCCCC1)C
• Canonical SMILES: Nc1nc(CCNC(=O)c2ccc(o2)C(N2CCCCC2)C)nc(c1)O
• InChI: InChI=1S/C18H25N5O3/c1-12(23-9-3-2-4-10-23)13-5-6-14(26-13)18(25)20-8-7-16-21-15(19)11-17(24)22-16/h5-6,11-12H,2-4,7-10H2,1H3,(H,20,25)(H3,19,21,22,24)
• InChIKey: UTQJNACDWDQKGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide
• IUPAC传统名: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide
• 别名: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-5-(1-piperidin-1-ylethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 12.066755
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.80842465
• LogD (pH = 7.4): 0.9712804
• Log P: 1.7045845
• 摩尔折射率: 100.2003 cm^3
• 极化性: 36.99234 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: 1.62
• LOG S: -3.21
• 极化表面积: 117.51 Å^2
• 可自由旋转的化学键: 6