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

• ChemBase编号: 755917
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N1CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C22H26N4O/c1-15-5-6-19-18(13-15)17(3)21(24-19)22(27)26-10-4-9-25(11-12-26)20-7-8-23-14-16(20)2/h5-8,13-14,24H,4,9-12H2,1-3H3
• InChIKey: YYVSQWHEWWAIGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.746928
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4263268
• LogD (pH = 7.4): 2.4865253
• Log P: 3.4107926
• 摩尔折射率: 110.2745 cm^3
• 极化性: 41.992405 Å^3
• 极化表面积: 52.23 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: 2
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.58
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2