N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide

• ChemBase编号: 635807
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(C(=O)NCCc1nc(nc(c1)O)C)C
• Canonical SMILES: O=C(C(c1n[nH]c(=O)c2c1cccc2)C)NCCc1cc(O)nc(n1)C
• InChI: InChI=1S/C18H19N5O3/c1-10(16-13-5-3-4-6-14(13)18(26)23-22-16)17(25)19-8-7-12-9-15(24)21-11(2)20-12/h3-6,9-10H,7-8H2,1-2H3,(H,19,25)(H,23,26)(H,20,21,24)
• InChIKey: AORLLMPUQTVDNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide
• IUPAC传统名: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-2-(4-oxo-3H-phthalazin-1-yl)propanamide
• 别名: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 10.998738
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.6925809
• LogD (pH = 7.4): 1.6924944
• Log P: 1.6925951
• 摩尔折射率: 96.0067 cm^3
• 极化性: 35.62924 Å^3
• 极化表面积: 116.57 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: 3
• Log P: -0.95
• LOG S: -2.27
• 极化表面积: 120.86 Å^2
• 可自由旋转的化学键: 5