2-methyl-5-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]-1H-1,3-benzodiazole

• ChemBase编号: 793815
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1c([nH]c2c1cc(C(=O)N1CCN(c3c(cncc3)C)CCC1)cc2)C
• Canonical SMILES: Cc1nc2c([nH]1)ccc(c2)C(=O)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C20H23N5O/c1-14-13-21-7-6-19(14)24-8-3-9-25(11-10-24)20(26)16-4-5-17-18(12-16)23-15(2)22-17/h4-7,12-13H,3,8-11H2,1-2H3,(H,22,23)
• InChIKey: ICIUEFWCBUCNJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]-1H-1,3-benzodiazole
• IUPAC传统名: 2-methyl-5-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]-1H-1,3-benzodiazole
• 别名: 2-methyl-5-{[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]carbonyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.203899
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.50820184
• LogD (pH = 7.4): 0.8450924
• Log P: 1.7745097
• 摩尔折射率: 102.5793 cm^3
• 极化性: 39.318695 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.53
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2