methyl 3-cyclobutaneamido-5-[(propan-2-yl)amino]-1-[2-(pyridin-2-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 524228
• 分子式: C24H29N5O3
• 平均质量: 435.51876
• 单一同位素质量: 435.22703981
• SMILES: c1(n(c2c(c1NC(=O)C1CCC1)cc(NC(C)C)cn2)CCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(NC(=O)C2CCC2)c2c(n1CCc1ccccn1)ncc(c2)NC(C)C
• InChI: InChI=1S/C24H29N5O3/c1-15(2)27-18-13-19-20(28-23(30)16-7-6-8-16)21(24(31)32-3)29(22(19)26-14-18)12-10-17-9-4-5-11-25-17/h4-5,9,11,13-16,27H,6-8,10,12H2,1-3H3,(H,28,30)
• InChIKey: LMHMETDUQWIUFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-cyclobutaneamido-5-[(propan-2-yl)amino]-1-[2-(pyridin-2-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-cyclobutaneamido-5-(isopropylamino)-1-[2-(pyridin-2-yl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-[(cyclobutylcarbonyl)amino]-5-(isopropylamino)-1-[2-(2-pyridinyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.301894
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3036246
• LogD (pH = 7.4): 3.5482023
• Log P: 3.5524733
• 摩尔折射率: 124.597 cm^3
• 极化性: 46.969513 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.93
• LOG S: -6.87
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 7