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

• ChemBase编号: 488189
• 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)CNc1ncc(C(=O)N2CCOCC2)cc1)C)CC
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNc1ccc(cn1)C(=O)N1CCOCC1
• InChI: InChI=1S/C22H26N4O2/c1-3-19-15(2)18-12-16(4-6-20(18)25-19)13-23-21-7-5-17(14-24-21)22(27)26-8-10-28-11-9-26/h4-7,12,14,25H,3,8-11,13H2,1-2H3,(H,23,24)
• InChIKey: IARHDNGKOWJTFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.418495
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8442256
• LogD (pH = 7.4): 2.9593399
• Log P: 2.9610412
• 摩尔折射率: 112.7687 cm^3
• 极化性: 42.73523 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: 2.41
• LOG S: -4.02
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5