1-[1-(2-amino-6-methylpyrimidin-4-yl)piperidin-3-yl]-N-(2-hydroxyethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 773348
• 分子式: C15H22N8O2
• 平均质量: 346.38758
• 单一同位素质量: 346.18657198
• SMILES: c1(nnn(c1)C1CN(c2nc(nc(c2)C)N)CCC1)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nnn(c1)C1CCCN(C1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C15H22N8O2/c1-10-7-13(19-15(16)18-10)22-5-2-3-11(8-22)23-9-12(20-21-23)14(25)17-4-6-24/h7,9,11,24H,2-6,8H2,1H3,(H,17,25)(H2,16,18,19)
• InChIKey: RYCJCOPBXLSIQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.69348
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -2.0214252
• LogD (pH = 7.4): -0.87729514
• Log P: -0.18219861
• 摩尔折射率: 105.1583 cm^3
• 极化性: 33.772514 Å^3
• 极化表面积: 135.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.35
• LOG S: -1.88
• 极化表面积: 135.08 Å^2
• 可自由旋转的化学键: 5