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

• ChemBase编号: 366817
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: c12c(cnn1cc(cn2)C)C(=O)NCC1CN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: Cc1cnc2n(c1)ncc2C(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H21N7O2/c1-12-6-19-17-15(9-22-25(17)10-12)18(27)20-7-13-3-4-24(11-13)14-5-16(26)23(2)21-8-14/h5-6,8-10,13H,3-4,7,11H2,1-2H3,(H,20,27)
• InChIKey: CXNVZMSDFXCWQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.826142
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.2627418
• LogD (pH = 7.4): -0.26273924
• Log P: -0.26273775
• 摩尔折射率: 112.9229 cm^3
• 极化性: 36.84881 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: 0.03
• LOG S: -3.21
• 极化表面积: 97.42 Å^2
• 可自由旋转的化学键: 4