5-fluoro-3-methyl-2-{[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]methyl}-1H-indole

• ChemBase编号: 566916
• 分子式: C19H22FN5
• 平均质量: 339.4098832
• 单一同位素质量: 339.18592395
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)CN1CCN(c2ncccn2)CCC1
• Canonical SMILES: Fc1ccc2c(c1)c(C)c([nH]2)CN1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H22FN5/c1-14-16-12-15(20)4-5-17(16)23-18(14)13-24-8-3-9-25(11-10-24)19-21-6-2-7-22-19/h2,4-7,12,23H,3,8-11,13H2,1H3
• InChIKey: GMPHJVDMQOWGKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-3-methyl-2-{[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]methyl}-1H-indole
• IUPAC传统名: 5-fluoro-3-methyl-2-{[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]methyl}-1H-indole
• 别名: 5-fluoro-3-methyl-2-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-1H-indole

理论计算性质

JChem

• Acid pKa: 16.810831
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5090228
• LogD (pH = 7.4): 2.2833076
• Log P: 3.1430042
• 摩尔折射率: 98.8466 cm^3
• 极化性: 37.7324 Å^3
• 极化表面积: 48.05 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: 3
• 质子供体: 1
• Log P: 3.35
• LOG S: -3.53
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 3