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

• ChemBase编号: 512349
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: n1c([nH]c2c1cccc2)CN1CCN(Cc2ncccc2)CCC1
• Canonical SMILES: c1ccc(nc1)CN1CCCN(CC1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H23N5/c1-2-8-18-17(7-1)21-19(22-18)15-24-11-5-10-23(12-13-24)14-16-6-3-4-9-20-16/h1-4,6-9H,5,10-15H2,(H,21,22)
• InChIKey: QCNHHPMAVPJONO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.480484
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.47357884
• LogD (pH = 7.4): 1.2911247
• Log P: 1.7694191
• 摩尔折射率: 95.6872 cm^3
• 极化性: 38.61177 Å^3
• 极化表面积: 48.05 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: 1
• Log P: 1.72
• LOG S: -0.7
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 4