2-(1-methyl-1H-pyrrol-2-yl)-2-oxo-N-[1-(pyrazin-2-yl)piperidin-3-yl]acetamide

• ChemBase编号: 460735
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: C(=O)(c1n(ccc1)C)C(=O)NC1CN(c2nccnc2)CCC1
• Canonical SMILES: O=C(C(=O)c1cccn1C)NC1CCCN(C1)c1cnccn1
• InChI: InChI=1S/C16H19N5O2/c1-20-8-3-5-13(20)15(22)16(23)19-12-4-2-9-21(11-12)14-10-17-6-7-18-14/h3,5-8,10,12H,2,4,9,11H2,1H3,(H,19,23)
• InChIKey: LLCHNARXWGRRLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-1H-pyrrol-2-yl)-2-oxo-N-[1-(pyrazin-2-yl)piperidin-3-yl]acetamide
• IUPAC传统名: 2-(1-methylpyrrol-2-yl)-2-oxo-N-[1-(pyrazin-2-yl)piperidin-3-yl]acetamide
• 别名: 2-(1-methyl-1H-pyrrol-2-yl)-2-oxo-N-(1-pyrazin-2-ylpiperidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.092535
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.66511416
• LogD (pH = 7.4): 0.66521496
• Log P: 0.6652242
• 摩尔折射率: 86.2361 cm^3
• 极化性: 32.194427 Å^3
• 极化表面积: 80.12 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: -0.17
• LOG S: -2.65
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4