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

• ChemBase编号: 408129
• 分子式: C17H19N7O2
• 平均质量: 353.37846
• 单一同位素质量: 353.16002288
• SMILES: c1(nc2n(c1)cccn2)C(=O)NCC1CN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: O=C(c1cn2c(n1)nccc2)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C17H19N7O2/c1-22-15(25)7-13(9-20-22)23-6-3-12(10-23)8-19-16(26)14-11-24-5-2-4-18-17(24)21-14/h2,4-5,7,9,11-12H,3,6,8,10H2,1H3,(H,19,26)
• InChIKey: XEYCQRAEKKJQTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -1.2359992
• LogD (pH = 7.4): -1.2359867
• Log P: -1.2359865
• 摩尔折射率: 98.5257 cm^3
• 极化性: 35.111774 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
• Acid pKa: 14.45021
• 质子受体: 6

Provided by Chembridge

• 质子供体: 1
• Log P: -1.07
• LOG S: -2.17
• 极化表面积: 97.42 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5