methyl 3-(2-methylbutanamido)-5-{[(3-methylthiophen-2-yl)methyl]amino}-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 659900
• 分子式: C25H32N4O4S
• 平均质量: 484.61098
• 单一同位素质量: 484.21442652
• SMILES: c1(c(c2c(n1CC1OCCC1)ncc(c2)NCc1c(ccs1)C)NC(=O)C(CC)C)C(=O)OC
• Canonical SMILES: CCC(C(=O)Nc1c2cc(NCc3sccc3C)cnc2n(c1C(=O)OC)CC1CCCO1)C
• InChI: InChI=1S/C25H32N4O4S/c1-5-15(2)24(30)28-21-19-11-17(26-13-20-16(3)8-10-34-20)12-27-23(19)29(22(21)25(31)32-4)14-18-7-6-9-33-18/h8,10-12,15,18,26H,5-7,9,13-14H2,1-4H3,(H,28,30)
• InChIKey: SPKNNMKDWUHLFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-methylbutanamido)-5-{[(3-methylthiophen-2-yl)methyl]amino}-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(2-methylbutanamido)-5-{[(3-methylthiophen-2-yl)methyl]amino}-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-[(2-methylbutanoyl)amino]-5-{[(3-methyl-2-thienyl)methyl]amino}-1-(tetrahydro-2-furanylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.306815
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.9798927
• LogD (pH = 7.4): 4.986756
• Log P: 4.9868956
• 摩尔折射率: 135.3973 cm^3
• 极化性: 50.90809 Å^3
• 极化表面积: 94.48 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: 4.74
• LOG S: -7.66
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8