methyl 3-(oxolane-3-amido)-1-(2-phenylethyl)-5-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 860805
• 分子式: C28H29N5O4
• 平均质量: 499.56096
• 单一同位素质量: 499.22195443
• SMILES: c1(n(c2c(c1NC(=O)C1COCC1)cc(NCc1cnccc1)cn2)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(NC(=O)C2COCC2)c2c(n1CCc1ccccc1)ncc(c2)NCc1cccnc1
• InChI: InChI=1S/C28H29N5O4/c1-36-28(35)25-24(32-27(34)21-10-13-37-18-21)23-14-22(30-16-20-8-5-11-29-15-20)17-31-26(23)33(25)12-9-19-6-3-2-4-7-19/h2-8,11,14-15,17,21,30H,9-10,12-13,16,18H2,1H3,(H,32,34)
• InChIKey: XNRRFFXRMBDLEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(oxolane-3-amido)-1-(2-phenylethyl)-5-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(oxolane-3-amido)-1-(2-phenylethyl)-5-[(pyridin-3-ylmethyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 1-(2-phenylethyl)-5-[(3-pyridinylmethyl)amino]-3-[(tetrahydro-3-furanylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.247185
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.3008444
• LogD (pH = 7.4): 3.3805408
• Log P: 3.3817196
• 摩尔折射率: 142.6155 cm^3
• 极化性: 53.56946 Å^3
• 极化表面积: 107.37 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: 7
• 质子供体: 2
• Log P: 3.58
• LOG S: -6.7
• 极化表面积: 107.37 Å^2
• 可自由旋转的化学键: 9