[(5-methoxy-1H-1,3-benzodiazol-2-yl)methyl][1-(4-methylpiperazin-1-yl)propan-2-yl]amine

• ChemBase编号: 512615
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: n1c([nH]c2c1cc(cc2)OC)CNC(CN1CCN(CC1)C)C
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)CNC(CN1CCN(CC1)C)C
• InChI: InChI=1S/C17H27N5O/c1-13(12-22-8-6-21(2)7-9-22)18-11-17-19-15-5-4-14(23-3)10-16(15)20-17/h4-5,10,13,18H,6-9,11-12H2,1-3H3,(H,19,20)
• InChIKey: UIVDQTUIJYOSDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-methoxy-1H-1,3-benzodiazol-2-yl)methyl][1-(4-methylpiperazin-1-yl)propan-2-yl]amine
• IUPAC传统名: [(5-methoxy-1H-1,3-benzodiazol-2-yl)methyl][1-(4-methylpiperazin-1-yl)propan-2-yl]amine
• 别名: N-[(5-methoxy-1H-benzimidazol-2-yl)methyl]-1-(4-methylpiperazin-1-yl)propan-2-amine

理论计算性质

JChem

• Acid pKa: 11.818637
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.5818255
• LogD (pH = 7.4): -0.2928803
• Log P: 1.0156871
• 摩尔折射率: 92.4947 cm^3
• 极化性: 37.60971 Å^3
• 极化表面积: 56.42 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: 5
• 质子供体: 2
• Log P: 1.48
• LOG S: -1.77
• 极化表面积: 56.42 Å^2
• 可自由旋转的化学键: 6