methyl 6-{[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]amino}pyrazine-2-carboxylate

• ChemBase编号: 430103
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNc1nc(C(=O)OC)cnc1)C
• Canonical SMILES: COC(=O)c1cncc(n1)NCc1cc(C)cc2c1[nH]c(c2C)CC
• InChI: InChI=1S/C19H22N4O2/c1-5-15-12(3)14-7-11(2)6-13(18(14)23-15)8-21-17-10-20-9-16(22-17)19(24)25-4/h6-7,9-10,23H,5,8H2,1-4H3,(H,21,22)
• InChIKey: YDXHMBXQJAXKHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-{[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]amino}pyrazine-2-carboxylate
• IUPAC传统名: methyl 6-{[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]amino}pyrazine-2-carboxylate
• 别名: methyl 6-{[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]amino}pyrazine-2-carboxylate

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 16.432507
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3666253
• LogD (pH = 7.4): 3.3666255
• Log P: 3.3666255
• 摩尔折射率: 99.36 cm^3
• 极化性: 37.870705 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.27
• LOG S: -4.46
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6