2-ethyl-N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 751664
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: n1n(c(=O)ccc1c1ccccc1)CCNC(=O)c1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCCn1nc(ccc1=O)c1ccccc1
• InChI: InChI=1S/C19H19N5O2/c1-2-17-21-12-15(13-22-17)19(26)20-10-11-24-18(25)9-8-16(23-24)14-6-4-3-5-7-14/h3-9,12-13H,2,10-11H2,1H3,(H,20,26)
• InChIKey: MOAGKRPJGLCWCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-ethyl-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 2-ethyl-N-[2-(6-oxo-3-phenyl-1(6H)-pyridazinyl)ethyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.184203
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7638086
• LogD (pH = 7.4): 1.7638204
• Log P: 1.7638212
• 摩尔折射率: 99.5798 cm^3
• 极化性: 36.590855 Å^3
• 极化表面积: 87.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.5
• LOG S: -2.17
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 6