3-(1-methyl-1H-1,3-benzodiazol-5-yl)-1-[3-(4-methylpiperazin-1-yl)propyl]urea

• ChemBase编号: 340277
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: n1c2c(n(c1)C)ccc(c2)NC(=O)NCCCN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)CCCNC(=O)Nc1ccc2c(c1)ncn2C
• InChI: InChI=1S/C17H26N6O/c1-21-8-10-23(11-9-21)7-3-6-18-17(24)20-14-4-5-16-15(12-14)19-13-22(16)2/h4-5,12-13H,3,6-11H2,1-2H3,(H2,18,20,24)
• InChIKey: VWFHYMXIQCCZCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-1,3-benzodiazol-5-yl)-1-[3-(4-methylpiperazin-1-yl)propyl]urea
• IUPAC传统名: 3-(1-methyl-1,3-benzodiazol-5-yl)-1-[3-(4-methylpiperazin-1-yl)propyl]urea
• 别名: N-(1-methyl-1H-benzimidazol-5-yl)-N'-[3-(4-methylpiperazin-1-yl)propyl]urea

理论计算性质

JChem

• Acid pKa: 13.032975
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6209445
• LogD (pH = 7.4): -0.58129925
• Log P: 0.53674483
• 摩尔折射率: 97.2362 cm^3
• 极化性: 37.6374 Å^3
• 极化表面积: 65.43 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: 0.03
• LOG S: -2.94
• 极化表面积: 65.43 Å^2
• 可自由旋转的化学键: 5