1-(2-chloropyridin-3-yl)-3-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)urea

• ChemBase编号: 550693
• 分子式: C16H24ClN5O
• 平均质量: 337.84766
• 单一同位素质量: 337.16693809
• SMILES: C1(CC1)(CN1CCN(CC1)C)CNC(=O)Nc1c(nccc1)Cl
• Canonical SMILES: CN1CCN(CC1)CC1(CC1)CNC(=O)Nc1cccnc1Cl
• InChI: InChI=1S/C16H24ClN5O/c1-21-7-9-22(10-8-21)12-16(4-5-16)11-19-15(23)20-13-3-2-6-18-14(13)17/h2-3,6H,4-5,7-12H2,1H3,(H2,19,20,23)
• InChIKey: UXOVZDIYHBKGTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloropyridin-3-yl)-3-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)urea
• IUPAC传统名: 1-(2-chloropyridin-3-yl)-3-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)urea
• 别名: N-(2-chloropyridin-3-yl)-N'-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)urea

理论计算性质

JChem

• Acid pKa: 11.373816
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6219321
• LogD (pH = 7.4): 0.147034
• Log P: 1.1413093
• 摩尔折射率: 94.0953 cm^3
• 极化性: 35.573807 Å^3
• 极化表面积: 60.5 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: 0.57
• LOG S: -2.15
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 5