methyl 1-(2-methoxyethyl)-3-(3-methylbutanamido)-5-[(thian-4-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 543658
• 分子式: C22H32N4O4S
• 平均质量: 448.57888
• 单一同位素质量: 448.21442652
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NC1CCSCC1)NC(=O)CC(C)C)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NC1CCSCC1)NC(=O)CC(C)C
• InChI: InChI=1S/C22H32N4O4S/c1-14(2)11-18(27)25-19-17-12-16(24-15-5-9-31-10-6-15)13-23-21(17)26(7-8-29-3)20(19)22(28)30-4/h12-15,24H,5-11H2,1-4H3,(H,25,27)
• InChIKey: OYBDLZFQMWKIFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(2-methoxyethyl)-3-(3-methylbutanamido)-5-[(thian-4-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 1-(2-methoxyethyl)-3-(3-methylbutanamido)-5-(thian-4-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 1-(2-methoxyethyl)-3-[(3-methylbutanoyl)amino]-5-(tetrahydro-2H-thiopyran-4-ylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.375793
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9576142
• LogD (pH = 7.4): 2.9670818
• Log P: 2.9672484
• 摩尔折射率: 126.0696 cm^3
• 极化性: 47.643597 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: 3.51
• LOG S: -6.49
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 7