2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 614883
• 分子式: C17H25N7O
• 平均质量: 343.4267
• 单一同位素质量: 343.21205846
• SMILES: n1(c(cc(n1)C)N)CC(=O)NCc1c(N2CCN(CC2)C)nccc1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)Cn1nc(cc1N)C
• InChI: InChI=1S/C17H25N7O/c1-13-10-15(18)24(21-13)12-16(25)20-11-14-4-3-5-19-17(14)23-8-6-22(2)7-9-23/h3-5,10H,6-9,11-12,18H2,1-2H3,(H,20,25)
• InChIKey: RWCPVBBLOXKMDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(5-amino-3-methylpyrazol-1-yl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}acetamide
• 别名: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.98663
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.274351
• LogD (pH = 7.4): -0.5654756
• Log P: -0.2560205
• 摩尔折射率: 109.558 cm^3
• 极化性: 36.614502 Å^3
• 极化表面积: 92.31 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: -0.56
• LOG S: -2.54
• 极化表面积: 92.31 Å^2
• 可自由旋转的化学键: 5