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

• ChemBase编号: 369843
• 分子式: C25H31N5O3
• 平均质量: 449.54534
• 单一同位素质量: 449.24268988
• SMILES: c1(n(c2c(c1NC(=O)C1CCC1)cc(NCC(C)C)cn2)CCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(NC(=O)C2CCC2)c2c(n1CCc1ccccn1)ncc(c2)NCC(C)C
• InChI: InChI=1S/C25H31N5O3/c1-16(2)14-27-19-13-20-21(29-24(31)17-7-6-8-17)22(25(32)33-3)30(23(20)28-15-19)12-10-18-9-4-5-11-26-18/h4-5,9,11,13,15-17,27H,6-8,10,12,14H2,1-3H3,(H,29,31)
• InChIKey: QZFXZKTXILVXEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-cyclobutaneamido-5-[(2-methylpropyl)amino]-1-[2-(pyridin-2-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-cyclobutaneamido-5-[(2-methylpropyl)amino]-1-[2-(pyridin-2-yl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-[(cyclobutylcarbonyl)amino]-5-(isobutylamino)-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): 3.7736115
• LogD (pH = 7.4): 4.01911
• Log P: 4.0233936
• 摩尔折射率: 129.1738 cm^3
• 极化性: 48.809406 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: 4.55
• LOG S: -7.28
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 8