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

• ChemBase编号: 478828
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: c1(nnn(c1)C1CCN(c2nc(ncc2CCC)C)CC1)C(=O)NC(C)C
• Canonical SMILES: CCCc1cnc(nc1N1CCC(CC1)n1nnc(c1)C(=O)NC(C)C)C
• InChI: InChI=1S/C19H29N7O/c1-5-6-15-11-20-14(4)22-18(15)25-9-7-16(8-10-25)26-12-17(23-24-26)19(27)21-13(2)3/h11-13,16H,5-10H2,1-4H3,(H,21,27)
• InChIKey: SOMBXIVHSHFDLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.843216
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9123217
• LogD (pH = 7.4): 2.5324183
• Log P: 2.5518296
• 摩尔折射率: 117.8839 cm^3
• 极化性: 39.205715 Å^3
• 极化表面积: 88.83 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: 5
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.95
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 6