3-{imidazo[1,2-a]pyridin-2-yl}-1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]propan-1-one

• ChemBase编号: 702980
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n12c(nc(c1)CCC(=O)N1CCN(c3c(cncc3)C)CCC1)cccc2
• Canonical SMILES: O=C(N1CCCN(CC1)c1ccncc1C)CCc1nc2n(c1)cccc2
• InChI: InChI=1S/C21H25N5O/c1-17-15-22-9-8-19(17)24-11-4-12-25(14-13-24)21(27)7-6-18-16-26-10-3-2-5-20(26)23-18/h2-3,5,8-10,15-16H,4,6-7,11-14H2,1H3
• InChIKey: OIXQUTMPHTYXQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{imidazo[1,2-a]pyridin-2-yl}-1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]propan-1-one
• IUPAC传统名: 3-{imidazo[1,2-a]pyridin-2-yl}-1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]propan-1-one
• 别名: 2-{3-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-3-oxopropyl}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): -0.27370238
• LogD (pH = 7.4): 0.49850106
• Log P: 1.4501404
• 摩尔折射率: 107.3351 cm^3
• 极化性: 40.091763 Å^3
• 极化表面积: 53.74 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: 2.21
• LOG S: -3.74
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 4