methyl 5-[(1-acetylpiperidin-4-yl)amino]-3-(2-methoxyacetamido)-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 471916
• 分子式: C20H27N5O5
• 平均质量: 417.45888
• 单一同位素质量: 417.20121899
• SMILES: c1(c(c2c(n1C)ncc(c2)NC1CCN(C(=O)C)CC1)NC(=O)COC)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c2cc(cnc2n(c1C(=O)OC)C)NC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C20H27N5O5/c1-12(26)25-7-5-13(6-8-25)22-14-9-15-17(23-16(27)11-29-3)18(20(28)30-4)24(2)19(15)21-10-14/h9-10,13,22H,5-8,11H2,1-4H3,(H,23,27)
• InChIKey: VJGPHPIVCLZHNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(1-acetylpiperidin-4-yl)amino]-3-(2-methoxyacetamido)-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-[(1-acetylpiperidin-4-yl)amino]-3-(2-methoxyacetamido)-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(1-acetyl-4-piperidinyl)amino]-3-[(methoxyacetyl)amino]-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.762456
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.2016798
• LogD (pH = 7.4): -0.19129674
• Log P: -0.19098099
• 摩尔折射率: 112.9722 cm^3
• 极化性: 42.16646 Å^3
• 极化表面积: 114.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.11
• LOG S: -3.74
• 极化表面积: 114.79 Å^2
• 可自由旋转的化学键: 5