N-[(2-chloropyridin-3-yl)methyl]-N-methyl-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide

• ChemBase编号: 505738
• 分子式: C17H21ClN6O
• 平均质量: 360.84124
• 单一同位素质量: 360.146537
• SMILES: c1(N2CCN(CC(=O)N(Cc3c(nccc3)Cl)C)CC2)ncccn1
• Canonical SMILES: O=C(N(Cc1cccnc1Cl)C)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C17H21ClN6O/c1-22(12-14-4-2-5-19-16(14)18)15(25)13-23-8-10-24(11-9-23)17-20-6-3-7-21-17/h2-7H,8-13H2,1H3
• InChIKey: IPXJURMBJBYDJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloropyridin-3-yl)methyl]-N-methyl-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• IUPAC传统名: N-[(2-chloropyridin-3-yl)methyl]-N-methyl-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• 别名: N-[(2-chloro-3-pyridinyl)methyl]-N-methyl-2-[4-(2-pyrimidinyl)-1-piperazinyl]acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.6088145
• LogD (pH = 7.4): 1.1204647
• Log P: 1.1331003
• 摩尔折射率: 99.169 cm^3
• 极化性: 37.071617 Å^3
• 极化表面积: 65.46 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: 5
• 质子供体: 0
• Log P: 1.16
• LOG S: -2.82
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5