N-(1-hydroxybutan-2-yl)-3-{imidazo[1,2-a]pyridin-2-yl}-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 335826
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: n12c(nc(c1)CCC(=O)N(Cc1cnccc1)C(CO)CC)cccc2
• Canonical SMILES: CCC(N(C(=O)CCc1nc2n(c1)cccc2)Cc1cccnc1)CO
• InChI: InChI=1S/C20H24N4O2/c1-2-18(15-25)24(13-16-6-5-10-21-12-16)20(26)9-8-17-14-23-11-4-3-7-19(23)22-17/h3-7,10-12,14,18,25H,2,8-9,13,15H2,1H3
• InChIKey: NHPZYPVGGJKNTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxybutan-2-yl)-3-{imidazo[1,2-a]pyridin-2-yl}-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: N-(1-hydroxybutan-2-yl)-3-{imidazo[1,2-a]pyridin-2-yl}-N-(pyridin-3-ylmethyl)propanamide
• 别名: N-[1-(hydroxymethyl)propyl]-3-imidazo[1,2-a]pyridin-2-yl-N-(pyridin-3-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.094361
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.30034885
• LogD (pH = 7.4): 1.0836066
• Log P: 1.111988
• 摩尔折射率: 100.7276 cm^3
• 极化性: 38.536316 Å^3
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.98
• LOG S: -1.31
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 8