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

• ChemBase编号: 842859
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: n1n(c(=O)ccc1c1ccccc1)CCNC(=O)c1cnc(nc1)C(C)C
• Canonical SMILES: O=C(c1cnc(nc1)C(C)C)NCCn1nc(ccc1=O)c1ccccc1
• InChI: InChI=1S/C20H21N5O2/c1-14(2)19-22-12-16(13-23-19)20(27)21-10-11-25-18(26)9-8-17(24-25)15-6-4-3-5-7-15/h3-9,12-14H,10-11H2,1-2H3,(H,21,27)
• InChIKey: MECTWJONHUFYBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.165328
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3004742
• LogD (pH = 7.4): 2.300482
• Log P: 2.3004827
• 摩尔折射率: 104.1543 cm^3
• 极化性: 38.428345 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: 0.85
• LOG S: -2.58
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 6