1-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 427117
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: n1c2c(n(c1)C)ccc(C(=O)NCCCN1CCN(CC1)C)c2
• Canonical SMILES: CN1CCN(CC1)CCCNC(=O)c1ccc2c(c1)ncn2C
• InChI: InChI=1S/C17H25N5O/c1-20-8-10-22(11-9-20)7-3-6-18-17(23)14-4-5-16-15(12-14)19-13-21(16)2/h4-5,12-13H,3,6-11H2,1-2H3,(H,18,23)
• InChIKey: MVJFIRQGHDAHGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 1-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-1,3-benzodiazole-5-carboxamide
• 别名: 1-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.658912
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4548168
• LogD (pH = 7.4): -0.62904245
• Log P: 0.48322028
• 摩尔折射率: 92.7749 cm^3
• 极化性: 36.304188 Å^3
• 极化表面积: 53.4 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: 1
• Log P: -0.22
• LOG S: -2.62
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5