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

• ChemBase编号: 659390
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(n2c(nc1C)cccc2)C(=O)NCC1CN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: O=C(c1c(C)nc2n1cccc2)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C19H22N6O2/c1-13-18(25-7-4-3-5-16(25)22-13)19(27)20-10-14-6-8-24(12-14)15-9-17(26)23(2)21-11-15/h3-5,7,9,11,14H,6,8,10,12H2,1-2H3,(H,20,27)
• InChIKey: KWLZMPINFDVJTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.018797
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6869001
• LogD (pH = 7.4): -0.61915165
• Log P: -0.61821103
• 摩尔折射率: 104.5135 cm^3
• 极化性: 37.715508 Å^3
• 极化表面积: 82.31 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: 4
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.58
• 极化表面积: 84.53 Å^2
• 可自由旋转的化学键: 4