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

• ChemBase编号: 649300
• 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(Cc3cnccc3)CCC1)cc2)C
• Canonical SMILES: Cc1nc2c([nH]1)ccc(c2)C(=O)N1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C20H23N5O/c1-15-22-18-6-5-17(12-19(18)23-15)20(26)25-9-3-8-24(10-11-25)14-16-4-2-7-21-13-16/h2,4-7,12-13H,3,8-11,14H2,1H3,(H,22,23)
• InChIKey: RIOLTOWRMJOKOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.203525
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.89053506
• LogD (pH = 7.4): 0.8632411
• Log P: 1.0944412
• 摩尔折射率: 101.6522 cm^3
• 极化性: 39.78978 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: 0.07
• LOG S: -1.82
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3