methyl 5-[(1-ethylpiperidin-4-yl)amino]-3-(oxolane-3-amido)-1-(2-phenylethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 345436
• 分子式: C29H37N5O4
• 平均质量: 519.63518
• 单一同位素质量: 519.28455469
• SMILES: c1(n(c2c(c1NC(=O)C1COCC1)cc(NC1CCN(CC1)CC)cn2)CCc1ccccc1)C(=O)OC
• Canonical SMILES: CCN1CCC(CC1)Nc1cnc2c(c1)c(NC(=O)C1CCOC1)c(n2CCc1ccccc1)C(=O)OC
• InChI: InChI=1S/C29H37N5O4/c1-3-33-13-10-22(11-14-33)31-23-17-24-25(32-28(35)21-12-16-38-19-21)26(29(36)37-2)34(27(24)30-18-23)15-9-20-7-5-4-6-8-20/h4-8,17-18,21-22,31H,3,9-16,19H2,1-2H3,(H,32,35)
• InChIKey: CDVGBHHYIKHXBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(1-ethylpiperidin-4-yl)amino]-3-(oxolane-3-amido)-1-(2-phenylethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-[(1-ethylpiperidin-4-yl)amino]-3-(oxolane-3-amido)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(1-ethyl-4-piperidinyl)amino]-1-(2-phenylethyl)-3-[(tetrahydro-3-furanylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.249818
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.038619
• LogD (pH = 7.4): 1.6238034
• Log P: 3.258533
• 摩尔折射率: 150.3595 cm^3
• 极化性: 56.72271 Å^3
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 4.22
• LOG S: -6.04
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 8