1-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-(pyridin-4-ylmethyl)-1,4-diazepane

• ChemBase编号: 558103
• 分子式: C20H22FN5O
• 平均质量: 367.4199832
• 单一同位素质量: 367.18083857
• SMILES: c1(c(n2c(n1)cccc2C)F)C(=O)N1CCN(Cc2ccncc2)CCC1
• Canonical SMILES: O=C(c1nc2n(c1F)c(C)ccc2)N1CCCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C20H22FN5O/c1-15-4-2-5-17-23-18(19(21)26(15)17)20(27)25-11-3-10-24(12-13-25)14-16-6-8-22-9-7-16/h2,4-9H,3,10-14H2,1H3
• InChIKey: LZRZWPDWJPSBFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-(pyridin-4-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-(pyridin-4-ylmethyl)-1,4-diazepane
• 别名: 3-fluoro-5-methyl-2-{[4-(4-pyridinylmethyl)-1,4-diazepan-1-yl]carbonyl}imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5861647
• LogD (pH = 7.4): 0.8873065
• Log P: 1.0882996
• 摩尔折射率: 103.128 cm^3
• 极化性: 38.105125 Å^3
• 极化表面积: 53.74 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: 0
• Log P: 0.6
• LOG S: -1.09
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 3