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

• ChemBase编号: 688771
• 分子式: C18H17N5O3
• 平均质量: 351.35928
• 单一同位素质量: 351.13313943
• SMILES: n1n(c(=O)ccc1c1ccccc1)CCNC(=O)c1c(nc(nc1)C)O
• Canonical SMILES: Cc1ncc(c(n1)O)C(=O)NCCn1nc(ccc1=O)c1ccccc1
• InChI: InChI=1S/C18H17N5O3/c1-12-20-11-14(18(26)21-12)17(25)19-9-10-23-16(24)8-7-15(22-23)13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H,19,25)(H,20,21,26)
• InChIKey: RSAGRSMFNBXAPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-methyl-N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-2-methyl-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 4-hydroxy-2-methyl-N-[2-(6-oxo-3-phenylpyridazin-1(6H)-yl)ethyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.946596
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.1117704
• LogD (pH = 7.4): 2.111656
• Log P: 2.1117759
• 摩尔折射率: 97.2473 cm^3
• 极化性: 35.39139 Å^3
• 极化表面积: 107.78 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: 6
• 质子供体: 2
• Log P: 0.26
• LOG S: -3.29
• 极化表面积: 110.0 Å^2
• 可自由旋转的化学键: 5