2,2-dimethyl-N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)propanamide

• ChemBase编号: 567656
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(N2CCN(c3ncccc3)CC2)c(CNC(=O)C(C)(C)C)cccn1
• Canonical SMILES: O=C(C(C)(C)C)NCc1cccnc1N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C20H27N5O/c1-20(2,3)19(26)23-15-16-7-6-10-22-18(16)25-13-11-24(12-14-25)17-8-4-5-9-21-17/h4-10H,11-15H2,1-3H3,(H,23,26)
• InChIKey: ZPOUEDIJJHAFBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)propanamide
• IUPAC传统名: 2,2-dimethyl-N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)propanamide
• 别名: 2,2-dimethyl-N-({2-[4-(2-pyridinyl)-1-piperazinyl]-3-pyridinyl}methyl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7704444
• LogD (pH = 7.4): 3.2522953
• Log P: 3.3172512
• 摩尔折射率: 104.968 cm^3
• 极化性: 39.29508 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.206657

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.79
• LOG S: -4.75
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5