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

• ChemBase编号: 596421
• 分子式: C28H33N5O3
• 平均质量: 487.59332
• 单一同位素质量: 487.25833994
• SMILES: c1(n(c2c(c1NC(=O)C1CCC1)cc(NCC1CC=CCC1)cn2)CCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCc2ccccn2)c2c(c1NC(=O)C1CCC1)cc(cn2)NCC1CCC=CC1
• InChI: InChI=1S/C28H33N5O3/c1-36-28(35)25-24(32-27(34)20-10-7-11-20)23-16-22(30-17-19-8-3-2-4-9-19)18-31-26(23)33(25)15-13-21-12-5-6-14-29-21/h2-3,5-6,12,14,16,18-20,30H,4,7-11,13,15,17H2,1H3,(H,32,34)
• InChIKey: RCKNBTSQIZJUML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.301906
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.2818003
• LogD (pH = 7.4): 4.52717
• Log P: 4.5314517
• 摩尔折射率: 142.2912 cm^3
• 极化性: 53.361973 Å^3
• 极化表面积: 98.14 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: 5.26
• LOG S: -8.18
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 9