3-{[ethyl(oxolan-2-ylmethyl)amino]methyl}-N-(pyrazin-2-yl)benzamide

• ChemBase编号: 638323
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: C(=O)(Nc1nccnc1)c1cc(CN(CC2OCCC2)CC)ccc1
• Canonical SMILES: CCN(Cc1cccc(c1)C(=O)Nc1nccnc1)CC1CCCO1
• InChI: InChI=1S/C19H24N4O2/c1-2-23(14-17-7-4-10-25-17)13-15-5-3-6-16(11-15)19(24)22-18-12-20-8-9-21-18/h3,5-6,8-9,11-12,17H,2,4,7,10,13-14H2,1H3,(H,21,22,24)
• InChIKey: JLOBVUMARXJUCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[ethyl(oxolan-2-ylmethyl)amino]methyl}-N-(pyrazin-2-yl)benzamide
• IUPAC传统名: 3-{[ethyl(oxolan-2-ylmethyl)amino]methyl}-N-(pyrazin-2-yl)benzamide
• 别名: 3-{[ethyl(tetrahydrofuran-2-ylmethyl)amino]methyl}-N-pyrazin-2-ylbenzamide

理论计算性质

JChem

• Acid pKa: 12.534436
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.723685
• LogD (pH = 7.4): 1.0501819
• Log P: 1.941037
• 摩尔折射率: 99.1372 cm^3
• 极化性: 37.36472 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.69
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7