1-(cyclopropylmethyl)-4-{3-fluoro-8-methylimidazo[1,2-a]pyridine-2-carbonyl}-2-(propan-2-yl)-1,4-diazepane

• ChemBase编号: 666802
• 分子式: C21H29FN4O
• 平均质量: 372.4795632
• 单一同位素质量: 372.23253979
• SMILES: c1(c(n2c(n1)c(ccc2)C)F)C(=O)N1CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)c1nc2n(c1F)cccc2C)C
• InChI: InChI=1S/C21H29FN4O/c1-14(2)17-13-25(10-5-9-24(17)12-16-7-8-16)21(27)18-19(22)26-11-4-6-15(3)20(26)23-18/h4,6,11,14,16-17H,5,7-10,12-13H2,1-3H3
• InChIKey: KIYOEZHIUCWROL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-4-{3-fluoro-8-methylimidazo[1,2-a]pyridine-2-carbonyl}-2-(propan-2-yl)-1,4-diazepane
• IUPAC传统名: 1-(cyclopropylmethyl)-4-{3-fluoro-8-methylimidazo[1,2-a]pyridine-2-carbonyl}-2-isopropyl-1,4-diazepane
• 别名: 2-{[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]carbonyl}-3-fluoro-8-methylimidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.31874645
• LogD (pH = 7.4): 1.1558888
• Log P: 2.9800065
• 摩尔折射率: 105.9202 cm^3
• 极化性: 39.723885 Å^3
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.38
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 4