2-{[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]methyl}-1H-1,3-benzodiazole

• ChemBase编号: 684925
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: n1c([nH]c2c1cccc2)CN1CCN(c2cc(ncc2)C)CCC1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H23N5/c1-15-13-16(7-8-20-15)24-10-4-9-23(11-12-24)14-19-21-17-5-2-3-6-18(17)22-19/h2-3,5-8,13H,4,9-12,14H2,1H3,(H,21,22)
• InChIKey: WTHLQLCVXBLCFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]methyl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-{[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]methyl}-1H-1,3-benzodiazole
• 别名: 2-{[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.482105
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.271484
• LogD (pH = 7.4): 0.4719196
• Log P: 1.9859645
• 摩尔折射率: 96.6868 cm^3
• 极化性: 38.128468 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.07
• LOG S: -3.16
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 3