N-{[2-(diethylamino)pyridin-3-yl]methyl}-5-methylpyrazine-2-carboxamide

• ChemBase编号: 567244
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c1(c(CNC(=O)c2ncc(nc2)C)cccn1)N(CC)CC
• Canonical SMILES: CCN(c1ncccc1CNC(=O)c1cnc(cn1)C)CC
• InChI: InChI=1S/C16H21N5O/c1-4-21(5-2)15-13(7-6-8-17-15)10-20-16(22)14-11-18-12(3)9-19-14/h6-9,11H,4-5,10H2,1-3H3,(H,20,22)
• InChIKey: CXABDFNZDWXCQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(diethylamino)pyridin-3-yl]methyl}-5-methylpyrazine-2-carboxamide
• IUPAC传统名: N-{[2-(diethylamino)pyridin-3-yl]methyl}-5-methylpyrazine-2-carboxamide
• 别名: N-{[2-(diethylamino)-3-pyridinyl]methyl}-5-methyl-2-pyrazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.797044
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.35055032
• LogD (pH = 7.4): 1.0276409
• Log P: 1.0523558
• 摩尔折射率: 86.6338 cm^3
• 极化性: 32.184975 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.76
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 3