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

• ChemBase编号: 516070
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(N2CCN(c3ncccc3)CC2)c(CNC(=O)C2(N)CCC2)cccn1
• Canonical SMILES: O=C(C1(N)CCC1)NCc1cccnc1N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C20H26N6O/c21-20(7-4-8-20)19(27)24-15-16-5-3-10-23-18(16)26-13-11-25(12-14-26)17-6-1-2-9-22-17/h1-3,5-6,9-10H,4,7-8,11-15,21H2,(H,24,27)
• InChIKey: IQSMBOJOVKURET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-amino-N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)cyclobutane-1-carboxamide
• IUPAC传统名: 1-amino-N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)cyclobutane-1-carboxamide
• 别名: 1-amino-N-{[2-(4-pyridin-2-ylpiperazin-1-yl)pyridin-3-yl]methyl}cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.871558
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.537344
• LogD (pH = 7.4): 0.5267096
• Log P: 1.7318652
• 摩尔折射率: 106.4773 cm^3
• 极化性: 40.09458 Å^3
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.25
• LOG S: -2.97
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 5