methyl 3-(2-methoxyacetamido)-1-methyl-5-[(5-methylhex-5-en-2-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 426056
• 分子式: C20H28N4O4
• 平均质量: 388.46072
• 单一同位素质量: 388.2110554
• SMILES: c1(c(c2c(n1C)ncc(c2)NC(CCC(=C)C)C)NC(=O)COC)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c2cc(cnc2n(c1C(=O)OC)C)NC(CCC(=C)C)C
• InChI: InChI=1S/C20H28N4O4/c1-12(2)7-8-13(3)22-14-9-15-17(23-16(25)11-27-5)18(20(26)28-6)24(4)19(15)21-10-14/h9-10,13,22H,1,7-8,11H2,2-6H3,(H,23,25)
• InChIKey: BYVXPAWZFXTCGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-methoxyacetamido)-1-methyl-5-[(5-methylhex-5-en-2-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(2-methoxyacetamido)-1-methyl-5-[(5-methylhex-5-en-2-yl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(1,4-dimethyl-4-penten-1-yl)amino]-3-[(methoxyacetyl)amino]-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.762458
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6682723
• LogD (pH = 7.4): 2.6794088
• Log P: 2.6797345
• 摩尔折射率: 110.4694 cm^3
• 极化性: 41.381695 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.57
• LOG S: -5.57
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8