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

• ChemBase编号: 598313
• 分子式: C27H33N5O3
• 平均质量: 475.58262
• 单一同位素质量: 475.25833994
• SMILES: c1(n(c2c(c1NC(=O)C1CCC1)cc(NC1CCCCC1)cn2)CCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCc2ccccn2)c2c(c1NC(=O)C1CCC1)cc(cn2)NC1CCCCC1
• InChI: InChI=1S/C27H33N5O3/c1-35-27(34)24-23(31-26(33)18-8-7-9-18)22-16-21(30-20-11-3-2-4-12-20)17-29-25(22)32(24)15-13-19-10-5-6-14-28-19/h5-6,10,14,16-18,20,30H,2-4,7-9,11-13,15H2,1H3,(H,31,33)
• InChIKey: GLIYZMBOAAZECA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.301892
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.3303595
• LogD (pH = 7.4): 4.574101
• Log P: 4.578361
• 摩尔折射率: 136.4438 cm^3
• 极化性: 51.76342 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: 5.12
• LOG S: -7.86
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 8