1-[1-(4-amino-5-cyanopyrimidin-2-yl)piperidin-4-yl]-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 477237
• 分子式: C16H21N9O
• 平均质量: 355.39764
• 单一同位素质量: 355.18690634
• SMILES: c1(nnn(c1)C1CCN(c2nc(c(C#N)cn2)N)CC1)C(=O)NC(C)C
• Canonical SMILES: N#Cc1cnc(nc1N)N1CCC(CC1)n1nnc(c1)C(=O)NC(C)C
• InChI: InChI=1S/C16H21N9O/c1-10(2)20-15(26)13-9-25(23-22-13)12-3-5-24(6-4-12)16-19-8-11(7-17)14(18)21-16/h8-10,12H,3-6H2,1-2H3,(H,20,26)(H2,18,19,21)
• InChIKey: PCKWLTDDVYRRNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-amino-5-cyanopyrimidin-2-yl)piperidin-4-yl]-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[1-(4-amino-5-cyanopyrimidin-2-yl)piperidin-4-yl]-N-isopropyl-1,2,3-triazole-4-carboxamide
• 别名: 1-[1-(4-amino-5-cyanopyrimidin-2-yl)piperidin-4-yl]-N-isopropyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.843215
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.545143
• LogD (pH = 7.4): 0.5485518
• Log P: 0.54860944
• 摩尔折射率: 109.3843 cm^3
• 极化性: 35.039192 Å^3
• 极化表面积: 138.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.63
• LOG S: -3.45
• 极化表面积: 138.64 Å^2
• 可自由旋转的化学键: 4