5-methyl-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]pyrazine-2-carboxamide

• ChemBase编号: 541627
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1(C(=O)NCC(N2CCOCC2)c2cnccc2)ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)C(=O)NCC(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C17H21N5O2/c1-13-9-20-15(11-19-13)17(23)21-12-16(14-3-2-4-18-10-14)22-5-7-24-8-6-22/h2-4,9-11,16H,5-8,12H2,1H3,(H,21,23)
• InChIKey: VUBYIVJMBXAKHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]pyrazine-2-carboxamide
• IUPAC传统名: 5-methyl-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]pyrazine-2-carboxamide
• 别名: 5-methyl-N-(2-morpholin-4-yl-2-pyridin-3-ylethyl)pyrazine-2-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.70630145
• LogD (pH = 7.4): -0.507085
• Log P: -0.50385034
• 摩尔折射率: 89.1583 cm^3
• 极化性: 34.389072 Å^3
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.848718

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.99
• LOG S: -0.75
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 5