N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2-(morpholin-4-yl)pyridine-3-carboxamide

• ChemBase编号: 374797
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(c(C(=O)NCc2cc3c(c([nH]c3cc2)CC)C)cccn1)N1CCOCC1
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNC(=O)c1cccnc1N1CCOCC1
• InChI: InChI=1S/C22H26N4O2/c1-3-19-15(2)18-13-16(6-7-20(18)25-19)14-24-22(27)17-5-4-8-23-21(17)26-9-11-28-12-10-26/h4-8,13,25H,3,9-12,14H2,1-2H3,(H,24,27)
• InChIKey: XKIBMLVFKKFFEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2-(morpholin-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2-(morpholin-4-yl)pyridine-3-carboxamide
• 别名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2-morpholin-4-ylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.158027
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2391076
• LogD (pH = 7.4): 3.3706436
• Log P: 3.3726308
• 摩尔折射率: 112.1068 cm^3
• 极化性: 42.7366 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: 2.99
• LOG S: -4.51
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5