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

• ChemBase编号: 333049
• 分子式: C26H31N5O3S
• 平均质量: 493.62104
• 单一同位素质量: 493.21476088
• SMILES: c1(n(c2c(c1NC(=O)C1CCC1)cc(NC1CCSCC1)cn2)CCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCc2ccccn2)c2c(c1NC(=O)C1CCC1)cc(cn2)NC1CCSCC1
• InChI: InChI=1S/C26H31N5O3S/c1-34-26(33)23-22(30-25(32)17-5-4-6-17)21-15-20(29-19-9-13-35-14-10-19)16-28-24(21)31(23)12-8-18-7-2-3-11-27-18/h2-3,7,11,15-17,19,29H,4-6,8-10,12-14H2,1H3,(H,30,32)
• InChIKey: QHXWKDAVHAEMAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-cyclobutaneamido-1-[2-(pyridin-2-yl)ethyl]-5-[(thian-4-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-cyclobutaneamido-1-[2-(pyridin-2-yl)ethyl]-5-(thian-4-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-[(cyclobutylcarbonyl)amino]-1-[2-(2-pyridinyl)ethyl]-5-(tetrahydro-2H-thiopyran-4-ylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.301892
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3839564
• LogD (pH = 7.4): 3.6274934
• Log P: 3.6317506
• 摩尔折射率: 139.8827 cm^3
• 极化性: 52.98715 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.77
• LOG S: -7.83
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 8