4-methyl-2-{2-oxo-2-[3-(pyrimidin-4-yl)piperidin-1-yl]ethyl}-1,2-dihydrophthalazin-1-one

• ChemBase编号: 340239
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N1CC(c2ncncc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccncn1)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C20H21N5O2/c1-14-16-6-2-3-7-17(16)20(27)25(23-14)12-19(26)24-10-4-5-15(11-24)18-8-9-21-13-22-18/h2-3,6-9,13,15H,4-5,10-12H2,1H3
• InChIKey: MLVMCKKHBBKOKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-{2-oxo-2-[3-(pyrimidin-4-yl)piperidin-1-yl]ethyl}-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-methyl-2-{2-oxo-2-[3-(pyrimidin-4-yl)piperidin-1-yl]ethyl}phthalazin-1-one
• 别名: 4-methyl-2-[2-oxo-2-(3-pyrimidin-4-ylpiperidin-1-yl)ethyl]phthalazin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 15.608359
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.81054556
• LogD (pH = 7.4): 0.8105721
• Log P: 0.81057245
• 摩尔折射率: 101.4912 cm^3
• 极化性: 38.01861 Å^3
• 极化表面积: 78.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.13
• LOG S: -3.27
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 3