methyl 3-benzamido-5-{[1-(methylsulfanyl)propan-2-yl]amino}-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 611756
• 分子式: C25H30N4O4S
• 平均质量: 482.5951
• 单一同位素质量: 482.19877646
• SMILES: c1(c(c2c(n1CC1OCCC1)ncc(c2)NC(CSC)C)NC(=O)c1ccccc1)C(=O)OC
• Canonical SMILES: CSCC(Nc1cnc2c(c1)c(NC(=O)c1ccccc1)c(n2CC1CCCO1)C(=O)OC)C
• InChI: InChI=1S/C25H30N4O4S/c1-16(15-34-3)27-18-12-20-21(28-24(30)17-8-5-4-6-9-17)22(25(31)32-2)29(23(20)26-13-18)14-19-10-7-11-33-19/h4-6,8-9,12-13,16,19,27H,7,10-11,14-15H2,1-3H3,(H,28,30)
• InChIKey: AVWADXYNQQCACK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-benzamido-5-{[1-(methylsulfanyl)propan-2-yl]amino}-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-benzamido-5-{[1-(methylsulfanyl)propan-2-yl]amino}-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(benzoylamino)-5-{[1-methyl-2-(methylthio)ethyl]amino}-1-(tetrahydro-2-furanylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 14.082356
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.2022605
• LogD (pH = 7.4): 4.2110343
• Log P: 4.211148
• 摩尔折射率: 137.2664 cm^3
• 极化性: 51.675922 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: 4.25
• LOG S: -7.46
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8