5-methyl-N-[1-(morpholine-4-carbonyl)azepan-3-yl]pyrazine-2-carboxamide

• ChemBase编号: 770480
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: C(=O)(N1CC(NC(=O)c2ncc(nc2)C)CCCC1)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)N1CCCCC(C1)NC(=O)c1cnc(cn1)C
• InChI: InChI=1S/C17H25N5O3/c1-13-10-19-15(11-18-13)16(23)20-14-4-2-3-5-22(12-14)17(24)21-6-8-25-9-7-21/h10-11,14H,2-9,12H2,1H3,(H,20,23)
• InChIKey: IKQAEFYMGIOVMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[1-(morpholine-4-carbonyl)azepan-3-yl]pyrazine-2-carboxamide
• IUPAC传统名: 5-methyl-N-[1-(morpholine-4-carbonyl)azepan-3-yl]pyrazine-2-carboxamide
• 别名: 5-methyl-N-[1-(morpholin-4-ylcarbonyl)azepan-3-yl]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.965083
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8195858
• LogD (pH = 7.4): -0.81958413
• Log P: -0.81958395
• 摩尔折射率: 91.5859 cm^3
• 极化性: 35.054836 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.23
• LOG S: -3.24
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 2