methyl 1-benzyl-5-(cycloheptylamino)-3-cyclopropaneamido-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 361516
• 分子式: C27H32N4O3
• 平均质量: 460.56798
• 单一同位素质量: 460.2474409
• SMILES: c1(c(c2c(n1Cc1ccccc1)ncc(c2)NC1CCCCCC1)NC(=O)C1CC1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(Cc2ccccc2)c2c(c1NC(=O)C1CC1)cc(cn2)NC1CCCCCC1
• InChI: InChI=1S/C27H32N4O3/c1-34-27(33)24-23(30-26(32)19-13-14-19)22-15-21(29-20-11-7-2-3-8-12-20)16-28-25(22)31(24)17-18-9-5-4-6-10-18/h4-6,9-10,15-16,19-20,29H,2-3,7-8,11-14,17H2,1H3,(H,30,32)
• InChIKey: LSIXDJAYPMHGDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-benzyl-5-(cycloheptylamino)-3-cyclopropaneamido-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 1-benzyl-5-(cycloheptylamino)-3-cyclopropaneamidopyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 1-benzyl-5-(cycloheptylamino)-3-[(cyclopropylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.298049
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.4682302
• LogD (pH = 7.4): 5.4773774
• Log P: 5.4775486
• 摩尔折射率: 134.4235 cm^3
• 极化性: 50.89437 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 6.29
• LOG S: -8.98
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 7