4-{1-[3-(5-benzyl-2-methylpyrimidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl}-1,2-dihydrophthalazin-1-one

• ChemBase编号: 348969
• 分子式: C28H29N5O2
• 平均质量: 467.56216
• 单一同位素质量: 467.23212519
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(C(=O)N1CC(c2c(cnc(n2)C)Cc2ccccc2)CCC1)C
• Canonical SMILES: Cc1ncc(c(n1)C1CCCN(C1)C(=O)C(c1n[nH]c(=O)c2c1cccc2)C)Cc1ccccc1
• InChI: InChI=1S/C28H29N5O2/c1-18(25-23-12-6-7-13-24(23)27(34)32-31-25)28(35)33-14-8-11-21(17-33)26-22(16-29-19(2)30-26)15-20-9-4-3-5-10-20/h3-7,9-10,12-13,16,18,21H,8,11,14-15,17H2,1-2H3,(H,32,34)
• InChIKey: MNSLKYDSSMFZBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[3-(5-benzyl-2-methylpyrimidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl}-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-{1-[3-(5-benzyl-2-methylpyrimidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl}-2H-phthalazin-1-one
• 别名: 4-{2-[3-(5-benzyl-2-methyl-4-pyrimidinyl)-1-piperidinyl]-1-methyl-2-oxoethyl}-1(2H)-phthalazinone

理论计算性质

JChem

• Acid pKa: 11.043343
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.1472936
• LogD (pH = 7.4): 4.1473403
• Log P: 4.1474323
• 摩尔折射率: 135.7901 cm^3
• 极化性: 51.12416 Å^3
• 极化表面积: 87.55 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: 5
• 质子供体: 1
• Log P: 4.25
• LOG S: -5.23
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 5