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

• ChemBase编号: 865084
• 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(c1n(ccn1)C)C(C)C)C(C)C)ncn2
• Canonical SMILES: CC(C(c1nccn1C)NC(=O)c1cc(C(C)C)n2c(n1)ncn2)C
• InChI: InChI=1S/C17H23N7O/c1-10(2)13-8-12(21-17-19-9-20-24(13)17)16(25)22-14(11(3)4)15-18-6-7-23(15)5/h6-11,14H,1-5H3,(H,22,25)
• InChIKey: ZFAFAIAZLQGMMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.929778
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.612184
• LogD (pH = 7.4): 2.1040056
• Log P: 2.118881
• 摩尔折射率: 106.6339 cm^3
• 极化性: 35.370766 Å^3
• 极化表面积: 90.0 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: 5
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.31
• 极化表面积: 90.0 Å^2
• 可自由旋转的化学键: 5