2-methyl-N-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 835578
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: n1c([nH]c2c1cc(C(=O)NCC1(N3CCN(CC3)C)CCCC1)cc2)C
• Canonical SMILES: CN1CCN(CC1)C1(CCCC1)CNC(=O)c1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C20H29N5O/c1-15-22-17-6-5-16(13-18(17)23-15)19(26)21-14-20(7-3-4-8-20)25-11-9-24(2)10-12-25/h5-6,13H,3-4,7-12,14H2,1-2H3,(H,21,26)(H,22,23)
• InChIKey: WKSSZVNZEKUBGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 2-methyl-N-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}-1H-1,3-benzodiazole-5-carboxamide
• 别名: 2-methyl-N-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.2132225
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4259306
• LogD (pH = 7.4): 0.60548925
• Log P: 1.6011198
• 摩尔折射率: 103.7563 cm^3
• 极化性: 41.104553 Å^3
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.63
• LOG S: -2.33
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 4