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

• ChemBase编号: 348954
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: [nH]1c(c(c2c1ccc(c2)CNc1nccc(C(=O)N2CCOCC2)c1)C)CC
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNc1nccc(c1)C(=O)N1CCOCC1
• InChI: InChI=1S/C22H26N4O2/c1-3-19-15(2)18-12-16(4-5-20(18)25-19)14-24-21-13-17(6-7-23-21)22(27)26-8-10-28-11-9-26/h4-7,12-13,25H,3,8-11,14H2,1-2H3,(H,23,24)
• InChIKey: DEDJONPNBASJRE-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-(morpholine-4-carbonyl)pyridin-2-amine
• IUPAC传统名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-4-(morpholine-4-carbonyl)pyridin-2-amine
• 别名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-4-(morpholin-4-ylcarbonyl)pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 17.421356
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8867056
• LogD (pH = 7.4): 2.9600155
• Log P: 2.9610412
• 摩尔折射率: 112.7687 cm^3
• 极化性: 42.735577 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: 2.23
• LOG S: -3.86
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5