N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-6-(morpholine-4-carbonyl)pyrazin-2-amine

• ChemBase编号: 583658
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: [nH]1c(c(c2c1ccc(c2)CNc1nc(C(=O)N2CCOCC2)cnc1)C)CC
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNc1cncc(n1)C(=O)N1CCOCC1
• InChI: InChI=1S/C21H25N5O2/c1-3-17-14(2)16-10-15(4-5-18(16)24-17)11-23-20-13-22-12-19(25-20)21(27)26-6-8-28-9-7-26/h4-5,10,12-13,24H,3,6-9,11H2,1-2H3,(H,23,25)
• InChIKey: AHWSYOMRFXEUSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-6-(morpholine-4-carbonyl)pyrazin-2-amine
• IUPAC传统名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-6-(morpholine-4-carbonyl)pyrazin-2-amine
• 别名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-6-(morpholin-4-ylcarbonyl)pyrazin-2-amine

理论计算性质

JChem

• Acid pKa: 16.691605
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.129219
• LogD (pH = 7.4): 2.129219
• Log P: 2.129219
• 摩尔折射率: 110.2398 cm^3
• 极化性: 41.84393 Å^3
• 极化表面积: 83.14 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: 4
• 质子供体: 2
• Log P: 1.46
• LOG S: -3.21
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 5