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

• ChemBase编号: 687135
• 分子式: C14H15N7O
• 平均质量: 297.3152
• 单一同位素质量: 297.13380814
• SMILES: c1(nc2n(n1)cccn2)C(=O)N(Cc1n(ccn1)C)C1CC1
• Canonical SMILES: O=C(N(C1CC1)Cc1nccn1C)c1nc2n(n1)cccn2
• InChI: InChI=1S/C14H15N7O/c1-19-8-6-15-11(19)9-20(10-3-4-10)13(22)12-17-14-16-5-2-7-21(14)18-12/h2,5-8,10H,3-4,9H2,1H3
• InChIKey: LDLCPNHPHVOWAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.17399764
• LogD (pH = 7.4): 0.72692895
• Log P: 0.7449367
• 摩尔折射率: 91.1399 cm^3
• 极化性: 29.240425 Å^3
• 极化表面积: 81.21 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: 5
• 质子供体: 0
• Log P: -0.87
• LOG S: -1.94
• 极化表面积: 81.21 Å^2
• 可自由旋转的化学键: 4