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

• ChemBase编号: 696211
• 分子式: C25H33N5O4
• 平均质量: 467.56062
• 单一同位素质量: 467.25325456
• SMILES: c1(n(c2c(c1NC(=O)c1occc1)cc(NC1CCN(CC1)C)cn2)CCC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCC(C)C)c2c(c1NC(=O)c1ccco1)cc(cn2)NC1CCN(CC1)C
• InChI: InChI=1S/C25H33N5O4/c1-16(2)7-12-30-22(25(32)33-4)21(28-24(31)20-6-5-13-34-20)19-14-18(15-26-23(19)30)27-17-8-10-29(3)11-9-17/h5-6,13-17,27H,7-12H2,1-4H3,(H,28,31)
• InChIKey: NULCITSKFDYGFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(furan-2-amido)-1-(3-methylbutyl)-5-[(1-methylpiperidin-4-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(furan-2-amido)-1-(3-methylbutyl)-5-[(1-methylpiperidin-4-yl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(2-furoylamino)-1-(3-methylbutyl)-5-[(1-methyl-4-piperidinyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.55185
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.21548826
• LogD (pH = 7.4): 1.909614
• Log P: 3.2815855
• 摩尔折射率: 133.7312 cm^3
• 极化性: 50.01155 Å^3
• 极化表面积: 101.63 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: 7
• 质子供体: 2
• Log P: 4.12
• LOG S: -5.63
• 极化表面积: 101.63 Å^2
• 可自由旋转的化学键: 7