1-[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]-N-(2-methylpropyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 626508
• 分子式: C17H25N7O2
• 平均质量: 359.4261
• 单一同位素质量: 359.20697308
• SMILES: c1(nnn(c1)C1CCN(c2cc(ncn2)OC)CC1)C(=O)NCC(C)C
• Canonical SMILES: COc1ncnc(c1)N1CCC(CC1)n1nnc(c1)C(=O)NCC(C)C
• InChI: InChI=1S/C17H25N7O2/c1-12(2)9-18-17(25)14-10-24(22-21-14)13-4-6-23(7-5-13)15-8-16(26-3)20-11-19-15/h8,10-13H,4-7,9H2,1-3H3,(H,18,25)
• InChIKey: RZOYQACRXSSRHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.721994
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.6800822
• LogD (pH = 7.4): 1.7493804
• Log P: 1.7503597
• 摩尔折射率: 110.3698 cm^3
• 极化性: 36.397762 Å^3
• 极化表面积: 98.06 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: 1
• Log P: 0.76
• LOG S: -2.47
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 6