N-[2-(dimethylamino)ethyl]-2-methyl-7-oxo-N-(oxolan-2-ylmethyl)-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 523720
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: n12c(=O)c(C(=O)N(CC3OCCC3)CCN(C)C)c[nH]c1cc(n2)C
• Canonical SMILES: CN(CCN(C(=O)c1c[nH]c2n(c1=O)nc(c2)C)CC1CCCO1)C
• InChI: InChI=1S/C17H25N5O3/c1-12-9-15-18-10-14(17(24)22(15)19-12)16(23)21(7-6-20(2)3)11-13-5-4-8-25-13/h9-10,13,18H,4-8,11H2,1-3H3
• InChIKey: PZQDCTYSRWDALL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-2-methyl-7-oxo-N-(oxolan-2-ylmethyl)-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-2-methyl-7-oxo-N-(oxolan-2-ylmethyl)-4H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-2-methyl-7-oxo-N-(tetrahydrofuran-2-ylmethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 10.883695
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.9524016
• LogD (pH = 7.4): -1.1971362
• Log P: -0.09817713
• 摩尔折射率: 95.3821 cm^3
• 极化性: 35.801826 Å^3
• 极化表面积: 79.7 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: -1.45
• LOG S: -1.8
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 6