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

• ChemBase编号: 539821
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: [nH]1c(c(c2c1ccc(c2)CNc1nc(C(=O)N2CCOCC2)cnc1)C)C
• Canonical SMILES: O=C(c1cncc(n1)NCc1ccc2c(c1)c(C)c([nH]2)C)N1CCOCC1
• InChI: InChI=1S/C20H23N5O2/c1-13-14(2)23-17-4-3-15(9-16(13)17)10-22-19-12-21-11-18(24-19)20(26)25-5-7-27-8-6-25/h3-4,9,11-12,23H,5-8,10H2,1-2H3,(H,22,24)
• InChIKey: YQSCXNWBGKPNKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): 1.6066966
• LogD (pH = 7.4): 1.6066967
• Log P: 1.6066967
• 摩尔折射率: 105.7158 cm^3
• 极化性: 40.002697 Å^3
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 16.71164
• 质子受体: 5

Provided by Chembridge

• 质子供体: 2
• Log P: 0.93
• LOG S: -2.66
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4