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

• ChemBase编号: 346166
• 分子式: C21H28N4O4S
• 平均质量: 432.53642
• 单一同位素质量: 432.1831264
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NC1CCSCC1)cn2)CC1OCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC2CCCO2)c2c(c1NC(=O)C)cc(cn2)NC1CCSCC1
• InChI: InChI=1S/C21H28N4O4S/c1-13(26)23-18-17-10-15(24-14-5-8-30-9-6-14)11-22-20(17)25(19(18)21(27)28-2)12-16-4-3-7-29-16/h10-11,14,16,24H,3-9,12H2,1-2H3,(H,23,26)
• InChIKey: IPVDIRVXONEPFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-acetamido-1-(oxolan-2-ylmethyl)-5-[(thian-4-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-acetamido-1-(oxolan-2-ylmethyl)-5-(thian-4-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(acetylamino)-1-(tetrahydro-2-furanylmethyl)-5-(tetrahydro-2H-thiopyran-4-ylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.465222
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.991108
• LogD (pH = 7.4): 2.0005317
• Log P: 2.0006893
• 摩尔折射率: 119.5043 cm^3
• 极化性: 45.085938 Å^3
• 极化表面积: 94.48 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: 6
• 质子供体: 2
• Log P: 2.51
• LOG S: -6.2
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 6