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

• ChemBase编号: 543188
• 分子式: C28H35N5O4
• 平均质量: 505.6086
• 单一同位素质量: 505.26890463
• SMILES: c1(n(c2c(c1NC(=O)C1COCC1)cc(NC1CCN(CC1)C)cn2)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCc2ccccc2)c2c(c1NC(=O)C1CCOC1)cc(cn2)NC1CCN(CC1)C
• InChI: InChI=1S/C28H35N5O4/c1-32-12-9-21(10-13-32)30-22-16-23-24(31-27(34)20-11-15-37-18-20)25(28(35)36-2)33(26(23)29-17-22)14-8-19-6-4-3-5-7-19/h3-7,16-17,20-21,30H,8-15,18H2,1-2H3,(H,31,34)
• InChIKey: ORRBURGNYVYXDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(1-methylpiperidin-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-methylpiperidin-4-yl)amino]-3-(oxolane-3-amido)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(1-methyl-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: 11.2485895
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.16445275
• LogD (pH = 7.4): 1.5296397
• Log P: 2.901725
• 摩尔折射率: 145.6109 cm^3
• 极化性: 54.882496 Å^3
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 3.52
• LOG S: -5.71
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 8