5-{8-fluoro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-2-(pyridin-3-yl)pyrimidine

• ChemBase编号: 763932
• 分子式: C21H16FN5O
• 平均质量: 373.3830432
• 单一同位素质量: 373.13388838
• SMILES: c12c([nH]c3c1cc(cc3)F)CCN(C(=O)c1cnc(nc1)c1cnccc1)C2
• Canonical SMILES: Fc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C21H16FN5O/c22-15-3-4-18-16(8-15)17-12-27(7-5-19(17)26-18)21(28)14-10-24-20(25-11-14)13-2-1-6-23-9-13/h1-4,6,8-11,26H,5,7,12H2
• InChIKey: AWEARXSLQFNKRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{8-fluoro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-2-(pyridin-3-yl)pyrimidine
• IUPAC传统名: 5-{8-fluoro-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-2-(pyridin-3-yl)pyrimidine
• 别名: 8-fluoro-2-{[2-(3-pyridinyl)-5-pyrimidinyl]carbonyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 15.586558
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1031084
• LogD (pH = 7.4): 2.111317
• Log P: 2.1114228
• 摩尔折射率: 114.0613 cm^3
• 极化性: 39.99277 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.41
• LOG S: -3.13
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 2