2,7-dimethyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}pyrazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 791523
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)NCC1CN(c2cc(=O)n(nc2)C)CC1)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2C)C(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C19H23N7O2/c1-12-6-17-22-16(7-13(2)26(17)23-12)19(28)20-9-14-4-5-25(11-14)15-8-18(27)24(3)21-10-15/h6-8,10,14H,4-5,9,11H2,1-3H3,(H,20,28)
• InChIKey: GJEXWQUOARLTDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,7-dimethyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}pyrazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: 2,7-dimethyl-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}pyrazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: 2,7-dimethyl-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}pyrazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.175116
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.059568256
• LogD (pH = 7.4): -0.059379786
• Log P: -0.059377316
• 摩尔折射率: 117.2509 cm^3
• 极化性: 38.601833 Å^3
• 极化表面积: 95.2 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: 1
• Log P: -0.25
• LOG S: -3.08
• 极化表面积: 97.42 Å^2
• 可自由旋转的化学键: 4