2-{2-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydrophthalazin-1-one

• ChemBase编号: 829980
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N1CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1cc(O)nc(n1)C)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C20H21N5O3/c1-13-22-17(9-18(26)23-13)15-6-4-8-24(11-15)19(27)12-25-20(28)16-7-3-2-5-14(16)10-21-25/h2-3,5,7,9-10,15H,4,6,8,11-12H2,1H3,(H,22,23,26)
• InChIKey: MADLYAOJLQVUFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-{2-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl}phthalazin-1-one
• 别名: 2-{2-[3-(6-hydroxy-2-methyl-4-pyrimidinyl)-1-piperidinyl]-2-oxoethyl}-1(2H)-phthalazinone

理论计算性质

JChem

• Acid pKa: 11.997044
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0441515
• LogD (pH = 7.4): 2.044152
• Log P: 2.044163
• 摩尔折射率: 104.5912 cm^3
• 极化性: 38.578976 Å^3
• 极化表面积: 98.99 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: 6
• 质子供体: 1
• Log P: -0.24
• LOG S: -3.07
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 3