3-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)-1-[3-(methylsulfanyl)phenyl]urea

• ChemBase编号: 410852
• 分子式: C18H28N4OS
• 平均质量: 348.50612
• 单一同位素质量: 348.19838254
• SMILES: C1(CC1)(CN1CCN(CC1)C)CNC(=O)Nc1cc(SC)ccc1
• Canonical SMILES: CSc1cccc(c1)NC(=O)NCC1(CC1)CN1CCN(CC1)C
• InChI: InChI=1S/C18H28N4OS/c1-21-8-10-22(11-9-21)14-18(6-7-18)13-19-17(23)20-15-4-3-5-16(12-15)24-2/h3-5,12H,6-11,13-14H2,1-2H3,(H2,19,20,23)
• InChIKey: BESJJQDDQBEXTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.351848
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6002653
• LogD (pH = 7.4): 1.1687372
• Log P: 2.162977
• 摩尔折射率: 103.145 cm^3
• 极化性: 39.398205 Å^3
• 极化表面积: 47.61 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: 3
• 质子供体: 2
• Log P: 1.47
• LOG S: -3.0
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 6