3-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)-N-(5-methylpyrazin-2-yl)benzamide

• ChemBase编号: 838643
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: C(=O)(Nc1ncc(nc1)C)c1cc(CN(C(c2nocc2)C)C)ccc1
• Canonical SMILES: CN(C(c1nocc1)C)Cc1cccc(c1)C(=O)Nc1cnc(cn1)C
• InChI: InChI=1S/C19H21N5O2/c1-13-10-21-18(11-20-13)22-19(25)16-6-4-5-15(9-16)12-24(3)14(2)17-7-8-26-23-17/h4-11,14H,12H2,1-3H3,(H,21,22,25)
• InChIKey: UOOCLTWVJXMBCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)-N-(5-methylpyrazin-2-yl)benzamide
• IUPAC传统名: 3-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)-N-(5-methylpyrazin-2-yl)benzamide
• 别名: 3-{[(1-isoxazol-3-ylethyl)(methyl)amino]methyl}-N-(5-methylpyrazin-2-yl)benzamide

理论计算性质

JChem

• Acid pKa: 12.736944
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0491729
• LogD (pH = 7.4): 1.9909738
• Log P: 2.036265
• 摩尔折射率: 100.7517 cm^3
• 极化性: 37.380436 Å^3
• 极化表面积: 84.15 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: 6
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.69
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 6