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

• ChemBase编号: 679656
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(c(=O)[nH]c(cc1)C(C)C)C(=O)NCC1CN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: O=C(c1ccc([nH]c1=O)C(C)C)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C19H25N5O3/c1-12(2)16-5-4-15(19(27)22-16)18(26)20-9-13-6-7-24(11-13)14-8-17(25)23(3)21-10-14/h4-5,8,10,12-13H,6-7,9,11H2,1-3H3,(H,20,26)(H,22,27)
• InChIKey: PYTLICKSTHFGTK-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}-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-isopropyl-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-2-oxo-1H-pyridine-3-carboxamide
• 别名: 6-isopropyl-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.694678
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.39304563
• LogD (pH = 7.4): -0.39323694
• Log P: -0.39304173
• 摩尔折射率: 105.7862 cm^3
• 极化性: 38.34336 Å^3
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.83
• LOG S: -2.51
• 极化表面积: 100.09 Å^2
• 可自由旋转的化学键: 5