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

• ChemBase编号: 566440
• 分子式: C15H15N5O
• 平均质量: 281.3125
• 单一同位素质量: 281.12766013
• SMILES: n12c(ncc1CNC(=O)CCc1cnccc1)cncc2
• Canonical SMILES: O=C(CCc1cccnc1)NCc1cnc2n1ccnc2
• InChI: InChI=1S/C15H15N5O/c21-15(4-3-12-2-1-5-16-8-12)19-10-13-9-18-14-11-17-6-7-20(13)14/h1-2,5-9,11H,3-4,10H2,(H,19,21)
• InChIKey: QZGSUNGKOJNLBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.871362
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6260208
• LogD (pH = 7.4): -0.5336162
• Log P: -0.5322708
• 摩尔折射率: 78.7402 cm^3
• 极化性: 29.670004 Å^3
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.99
• LOG S: -0.42
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 5