4-methyl-2-{2-oxo-2-[1-(pyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethyl}-1,2-dihydrophthalazin-1-one

• ChemBase编号: 351029
• 分子式: C27H23N5O2
• 平均质量: 449.50382
• 单一同位素质量: 449.185175
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ncccc1)C(=O)Cn1nc(c2c(c1=O)cccc2)C
• Canonical SMILES: O=C(N1CCc2c(C1c1ccccn1)[nH]c1c2cccc1)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C27H23N5O2/c1-17-18-8-2-3-10-21(18)27(34)32(30-17)16-24(33)31-15-13-20-19-9-4-5-11-22(19)29-25(20)26(31)23-12-6-7-14-28-23/h2-12,14,26,29H,13,15-16H2,1H3
• InChIKey: NOECDSJFQSZHFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-{2-oxo-2-[1-(pyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethyl}-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-methyl-2-{2-oxo-2-[1-(pyridin-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethyl}phthalazin-1-one
• 别名: 4-methyl-2-{2-oxo-2-[1-(2-pyridinyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]ethyl}-1(2H)-phthalazinone

理论计算性质

JChem

• Acid pKa: 14.973807
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7549753
• LogD (pH = 7.4): 2.7603872
• Log P: 2.7604566
• 摩尔折射率: 129.1582 cm^3
• 极化性: 50.00348 Å^3
• 极化表面积: 81.66 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: 4
• 质子供体: 1
• Log P: 0.58
• LOG S: -6.95
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 3