N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-4-(pyrrolidine-1-carbonyl)pyridin-2-amine

• ChemBase编号: 531412
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: [nH]1c(c(c2c1ccc(c2)CNc1nccc(C(=O)N2CCCC2)c1)C)CC
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNc1nccc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C22H26N4O/c1-3-19-15(2)18-12-16(6-7-20(18)25-19)14-24-21-13-17(8-9-23-21)22(27)26-10-4-5-11-26/h6-9,12-13,25H,3-5,10-11,14H2,1-2H3,(H,23,24)
• InChIKey: GUHGWLJOENNINP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-4-(pyrrolidine-1-carbonyl)pyridin-2-amine
• IUPAC传统名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-4-(pyrrolidine-1-carbonyl)pyridin-2-amine
• 别名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-4-(pyrrolidin-1-ylcarbonyl)pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 17.421371
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5096872
• LogD (pH = 7.4): 3.5842934
• Log P: 3.585339
• 摩尔折射率: 111.2352 cm^3
• 极化性: 42.060947 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.22
• LOG S: -4.59
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5