9-methyl-6-(pyrimidin-5-yl)-2,3,4,9-tetrahydro-1H-carbazol-1-one

• ChemBase编号: 713735
• 分子式: C17H15N3O
• 平均质量: 277.3205
• 单一同位素质量: 277.12151212
• SMILES: n1(c2c(c3c1ccc(c3)c1cncnc1)CCCC2=O)C
• Canonical SMILES: O=C1CCCc2c1n(C)c1c2cc(cc1)c1cncnc1
• InChI: InChI=1S/C17H15N3O/c1-20-15-6-5-11(12-8-18-10-19-9-12)7-14(15)13-3-2-4-16(21)17(13)20/h5-10H,2-4H2,1H3
• InChIKey: XWVNMCMKFCZZQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methyl-6-(pyrimidin-5-yl)-2,3,4,9-tetrahydro-1H-carbazol-1-one
• IUPAC传统名: 9-methyl-6-(pyrimidin-5-yl)-3,4-dihydro-2H-carbazol-1-one
• 别名: 9-methyl-6-pyrimidin-5-yl-2,3,4,9-tetrahydro-1H-carbazol-1-one

理论计算性质

JChem

• Acid pKa: 17.08008
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2472548
• LogD (pH = 7.4): 2.2472785
• Log P: 2.247279
• 摩尔折射率: 81.9879 cm^3
• 极化性: 33.217697 Å^3
• 极化表面积: 47.78 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.2
• LOG S: -3.1
• 极化表面积: 47.78 Å^2
• 可自由旋转的化学键: 1