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

• ChemBase编号: 859533
• 分子式: C27H28N4O4S
• 平均质量: 504.60062
• 单一同位素质量: 504.1831264
• SMILES: c1(c(c2c(n1CC1OCCC1)ncc(c2)NCc1c(ccs1)C)NC(=O)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC2CCCO2)c2c(c1NC(=O)c1ccccc1)cc(cn2)NCc1sccc1C
• InChI: InChI=1S/C27H28N4O4S/c1-17-10-12-36-22(17)15-28-19-13-21-23(30-26(32)18-7-4-3-5-8-18)24(27(33)34-2)31(25(21)29-14-19)16-20-9-6-11-35-20/h3-5,7-8,10,12-14,20,28H,6,9,11,15-16H2,1-2H3,(H,30,32)
• InChIKey: OVUKVOPVZVRONR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.082214
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 5.146027
• LogD (pH = 7.4): 5.152891
• Log P: 5.1529794
• 摩尔折射率: 142.2654 cm^3
• 极化性: 53.10015 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.86
• LOG S: -8.12
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8