1-{2-oxo-2-[1-(pyridin-3-yl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl}piperidine-4-carboxamide

• ChemBase编号: 337806
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: N1(C(c2n(ccc2)CC1)c1cnccc1)C(=O)CN1CCC(C(=O)N)CC1
• Canonical SMILES: O=C(N1CCn2c(C1c1cccnc1)ccc2)CN1CCC(CC1)C(=O)N
• InChI: InChI=1S/C20H25N5O2/c21-20(27)15-5-9-23(10-6-15)14-18(26)25-12-11-24-8-2-4-17(24)19(25)16-3-1-7-22-13-16/h1-4,7-8,13,15,19H,5-6,9-12,14H2,(H2,21,27)
• InChIKey: OIQJBWFEDKSGAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-oxo-2-[1-(pyridin-3-yl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl}piperidine-4-carboxamide
• IUPAC传统名: 1-{2-oxo-2-[1-(pyridin-3-yl)-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl}piperidine-4-carboxamide
• 别名: 1-{2-oxo-2-[1-(3-pyridinyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl]ethyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.106213
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1522813
• LogD (pH = 7.4): -0.46111587
• Log P: -0.08219244
• 摩尔折射率: 102.1949 cm^3
• 极化性: 39.471245 Å^3
• 极化表面积: 84.46 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: 4
• 质子供体: 1
• Log P: 0.68
• LOG S: -1.16
• 极化表面积: 84.46 Å^2
• 可自由旋转的化学键: 4