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

• ChemBase编号: 475354
• 分子式: C26H32N4O4
• 平均质量: 464.55668
• 单一同位素质量: 464.24235552
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NC(CCc1ccccc1)C)cn2)CC1OCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC2CCCO2)c2c(c1NC(=O)C)cc(cn2)NC(CCc1ccccc1)C
• InChI: InChI=1S/C26H32N4O4/c1-17(11-12-19-8-5-4-6-9-19)28-20-14-22-23(29-18(2)31)24(26(32)33-3)30(25(22)27-15-20)16-21-10-7-13-34-21/h4-6,8-9,14-15,17,21,28H,7,10-13,16H2,1-3H3,(H,29,31)
• InChIKey: XBKDWPFZYRYABK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.465223
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.0121636
• LogD (pH = 7.4): 4.022142
• Log P: 4.022307
• 摩尔折射率: 133.4386 cm^3
• 极化性: 50.401443 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: 4.61
• LOG S: -7.38
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 9