N-[1-(1H-imidazol-2-ylmethyl)azepan-4-yl]-2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 356187
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: n12c(=O)c(C(=O)NC3CCN(Cc4ncc[nH]4)CCC3)c[nH]c1cc(n2)C
• Canonical SMILES: Cc1cc2n(n1)c(=O)c(c[nH]2)C(=O)NC1CCCN(CC1)Cc1[nH]ccn1
• InChI: InChI=1S/C18H23N7O2/c1-12-9-16-21-10-14(18(27)25(16)23-12)17(26)22-13-3-2-7-24(8-4-13)11-15-19-5-6-20-15/h5-6,9-10,13,21H,2-4,7-8,11H2,1H3,(H,19,20)(H,22,26)
• InChIKey: IBAWYXJPUGMOJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-imidazol-2-ylmethyl)azepan-4-yl]-2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: N-[1-(1H-imidazol-2-ylmethyl)azepan-4-yl]-2-methyl-7-oxo-4H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: N-[1-(1H-imidazol-2-ylmethyl)-4-azepanyl]-2-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 10.885783
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.166863
• LogD (pH = 7.4): -0.77727854
• Log P: -0.5357484
• 摩尔折射率: 101.2017 cm^3
• 极化性: 37.832745 Å^3
• 极化表面积: 107.94 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: 3
• Log P: -1.12
• LOG S: -2.25
• 极化表面积: 111.18 Å^2
• 可自由旋转的化学键: 4