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

• ChemBase编号: 728713
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: [nH]1c(c(c2c1ccc(c2)CNc1nc(C(=O)N2CCCC2)cnc1)C)C
• Canonical SMILES: O=C(c1cncc(n1)NCc1ccc2c(c1)c(C)c([nH]2)C)N1CCCC1
• InChI: InChI=1S/C20H23N5O/c1-13-14(2)23-17-6-5-15(9-16(13)17)10-22-19-12-21-11-18(24-19)20(26)25-7-3-4-8-25/h5-6,9,11-12,23H,3-4,7-8,10H2,1-2H3,(H,22,24)
• InChIKey: POILNPRJXFUGEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.712418
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2309945
• LogD (pH = 7.4): 2.2309947
• Log P: 2.2309947
• 摩尔折射率: 104.1823 cm^3
• 极化性: 39.31516 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.91
• LOG S: -3.38
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4