N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-4-(morpholine-4-carbonyl)pyridin-2-amine

• ChemBase编号: 362747
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNc1nccc(C(=O)N2CCOCC2)c1)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNc1nccc(c1)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C23H28N4O2/c1-4-20-16(3)19-12-15(2)11-18(22(19)26-20)14-25-21-13-17(5-6-24-21)23(28)27-7-9-29-10-8-27/h5-6,11-13,26H,4,7-10,14H2,1-3H3,(H,24,25)
• InChIKey: BNUBIBPIDBCCAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-4-(morpholine-4-carbonyl)pyridin-2-amine
• IUPAC传统名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-4-(morpholine-4-carbonyl)pyridin-2-amine
• 别名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-4-(morpholin-4-ylcarbonyl)pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 17.369339
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4002314
• LogD (pH = 7.4): 3.4734385
• Log P: 3.4744625
• 摩尔折射率: 117.8099 cm^3
• 极化性: 44.500866 Å^3
• 极化表面积: 70.25 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: 3
• 质子供体: 2
• Log P: 2.69
• LOG S: -4.36
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5