4-(cyclopropylmethyl)-1-{imidazo[1,2-a]pyridine-2-carbonyl}-1,4-diazepan-5-one

• ChemBase编号: 403421
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(nc2n(c1)cccc2)C(=O)N1CCC(=O)N(CC2CC2)CC1
• Canonical SMILES: O=C(c1nc2n(c1)cccc2)N1CCC(=O)N(CC1)CC1CC1
• InChI: InChI=1S/C17H20N4O2/c22-16-6-8-19(9-10-21(16)11-13-4-5-13)17(23)14-12-20-7-2-1-3-15(20)18-14/h1-3,7,12-13H,4-6,8-11H2
• InChIKey: RQMSCTOHOTXUFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-{imidazo[1,2-a]pyridine-2-carbonyl}-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-1-{imidazo[1,2-a]pyridine-2-carbonyl}-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-1-(imidazo[1,2-a]pyridin-2-ylcarbonyl)-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.40336323
• LogD (pH = 7.4): 0.40779328
• Log P: 0.40785006
• 摩尔折射率: 86.8088 cm^3
• 极化性: 32.475742 Å^3
• 极化表面积: 57.92 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: 1.23
• LOG S: -1.66
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 3