2-amino-N-({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)-2-methylpropanamide

• ChemBase编号: 639925
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(N2CCN(c3c(OC)cccc3)CC2)c(CNC(=O)C(N)(C)C)cccn1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)c1ncccc1CNC(=O)C(N)(C)C
• InChI: InChI=1S/C21H29N5O2/c1-21(2,22)20(27)24-15-16-7-6-10-23-19(16)26-13-11-25(12-14-26)17-8-4-5-9-18(17)28-3/h4-10H,11-15,22H2,1-3H3,(H,24,27)
• InChIKey: LXTXWDPMUIXNER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)-2-methylpropanamide
• IUPAC传统名: 2-amino-N-({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)-2-methylpropanamide
• 别名: N~1~-({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)-2-methylalaninamide

理论计算性质

JChem

• Acid pKa: 14.948097
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4028039
• LogD (pH = 7.4): 0.77820253
• Log P: 2.0606587
• 摩尔折射率: 112.1391 cm^3
• 极化性: 42.39841 Å^3
• 极化表面积: 83.72 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: 2
• Log P: 0.96
• LOG S: -2.82
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 6