N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 564697
• 分子式: C16H23N7O2
• 平均质量: 345.39952
• 单一同位素质量: 345.19132301
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCCc1nc(nc(c1)O)C
• Canonical SMILES: Oc1cc(CCNC(=O)c2nnn(c2)CC2CCCNC2)nc(n1)C
• InChI: InChI=1S/C16H23N7O2/c1-11-19-13(7-15(24)20-11)4-6-18-16(25)14-10-23(22-21-14)9-12-3-2-5-17-8-12/h7,10,12,17H,2-6,8-9H2,1H3,(H,18,25)(H,19,20,24)
• InChIKey: MJELSYWWPFMAOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.610569
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.0358703
• LogD (pH = 7.4): -2.44633
• Log P: 0.03187557
• 摩尔折射率: 104.17 cm^3
• 极化性: 34.798256 Å^3
• 极化表面积: 117.85 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: 7
• 质子供体: 3
• Log P: -0.29
• LOG S: -2.78
• 极化表面积: 117.85 Å^2
• 可自由旋转的化学键: 6