1-(5-methyl-1H-indole-2-carbonyl)-4-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1,4-diazepan-5-one

• ChemBase编号: 394925
• 分子式: C24H25N5O2
• 平均质量: 415.4876
• 单一同位素质量: 415.20082507
• SMILES: c12n(cc(n1)CN1C(=O)CCN(C(=O)c3[nH]c4c(c3)cc(cc4)C)CC1)cccc2C
• Canonical SMILES: Cc1ccc2c(c1)cc([nH]2)C(=O)N1CCC(=O)N(CC1)Cc1nc2n(c1)cccc2C
• InChI: InChI=1S/C24H25N5O2/c1-16-5-6-20-18(12-16)13-21(26-20)24(31)27-9-7-22(30)28(11-10-27)14-19-15-29-8-3-4-17(2)23(29)25-19/h3-6,8,12-13,15,26H,7,9-11,14H2,1-2H3
• InChIKey: NCRBOCSEULAHEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methyl-1H-indole-2-carbonyl)-4-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1,4-diazepan-5-one
• IUPAC传统名: 1-(5-methyl-1H-indole-2-carbonyl)-4-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1,4-diazepan-5-one
• 别名: 4-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]-1-[(5-methyl-1H-indol-2-yl)carbonyl]-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 12.588422
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.391432
• LogD (pH = 7.4): 2.0686789
• Log P: 2.0929735
• 摩尔折射率: 120.3756 cm^3
• 极化性: 45.974968 Å^3
• 极化表面积: 73.71 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: 2.8
• LOG S: -4.55
• 极化表面积: 73.71 Å^2
• 可自由旋转的化学键: 3