N-[1-(1H-imidazol-1-yl)-3-methylbutan-2-yl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 650045
• 分子式: C17H23N7O
• 平均质量: 341.41082
• 单一同位素质量: 341.19640839
• SMILES: c12n(c(cc(n1)C(=O)NC(Cn1cncc1)C(C)C)C(C)C)ncn2
• Canonical SMILES: CC(C(NC(=O)c1cc(C(C)C)n2c(n1)ncn2)Cn1cncc1)C
• InChI: InChI=1S/C17H23N7O/c1-11(2)14(8-23-6-5-18-10-23)21-16(25)13-7-15(12(3)4)24-17(22-13)19-9-20-24/h5-7,9-12,14H,8H2,1-4H3,(H,21,25)
• InChIKey: XIOKFQIAWWMMDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-imidazol-1-yl)-3-methylbutan-2-yl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: N-[1-(imidazol-1-yl)-3-methylbutan-2-yl]-7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: N-[1-(1H-imidazol-1-ylmethyl)-2-methylpropyl]-7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.001694
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4393166
• LogD (pH = 7.4): 1.903687
• Log P: 1.970773
• 摩尔折射率: 106.7082 cm^3
• 极化性: 35.45088 Å^3
• 极化表面积: 90.0 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: 2.4
• LOG S: -3.74
• 极化表面积: 90.0 Å^2
• 可自由旋转的化学键: 6