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

• ChemBase编号: 686106
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: c1(c(=O)n(c(cc1C)C)CC)C(=O)NCC1CN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: CCn1c(C)cc(c(c1=O)C(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C)C
• InChI: InChI=1S/C20H27N5O3/c1-5-25-14(3)8-13(2)18(20(25)28)19(27)21-10-15-6-7-24(12-15)16-9-17(26)23(4)22-11-16/h8-9,11,15H,5-7,10,12H2,1-4H3,(H,21,27)
• InChIKey: CRXITYZNFRCFDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4,6-dimethyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-ethyl-4,6-dimethyl-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-2-oxopyridine-3-carboxamide
• 别名: 1-ethyl-4,6-dimethyl-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: 15.309742
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.45669332
• LogD (pH = 7.4): -0.45669168
• Log P: -0.45669168
• 摩尔折射率: 110.7179 cm^3
• 极化性: 40.17783 Å^3
• 极化表面积: 85.32 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: 1
• Log P: -0.23
• LOG S: -3.12
• 极化表面积: 89.23 Å^2
• 可自由旋转的化学键: 5