N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-6-(morpholine-4-carbonyl)pyrazin-2-amine

• ChemBase编号: 337214
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNc1nc(C(=O)N2CCOCC2)cnc1)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNc1cncc(n1)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C22H27N5O2/c1-4-18-15(3)17-10-14(2)9-16(21(17)26-18)11-24-20-13-23-12-19(25-20)22(28)27-5-7-29-8-6-27/h9-10,12-13,26H,4-8,11H2,1-3H3,(H,24,25)
• InChIKey: BEWCCENQJWLZJD-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]-6-(morpholine-4-carbonyl)pyrazin-2-amine
• IUPAC传统名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-6-(morpholine-4-carbonyl)pyrazin-2-amine
• 别名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-6-(morpholin-4-ylcarbonyl)pyrazin-2-amine

理论计算性质

JChem

• Acid pKa: 16.598183
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6426404
• LogD (pH = 7.4): 2.6426406
• Log P: 2.6426406
• 摩尔折射率: 115.281 cm^3
• 极化性: 43.608307 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: 1.92
• LOG S: -3.71
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 5