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

• ChemBase编号: 825721
• 分子式: C23H34N4O4S
• 平均质量: 462.60546
• 单一同位素质量: 462.23007659
• SMILES: c1(c(c2c(n1CC1OCCC1)ncc(c2)NC(CSC)C)NC(=O)C(CC)C)C(=O)OC
• Canonical SMILES: CSCC(Nc1cnc2c(c1)c(NC(=O)C(CC)C)c(n2CC1CCCO1)C(=O)OC)C
• InChI: InChI=1S/C23H34N4O4S/c1-6-14(2)22(28)26-19-18-10-16(25-15(3)13-32-5)11-24-21(18)27(20(19)23(29)30-4)12-17-8-7-9-31-17/h10-11,14-15,17,25H,6-9,12-13H2,1-5H3,(H,26,28)
• InChIKey: ODPGVCHQZQATBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.306821
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.0361123
• LogD (pH = 7.4): 4.044899
• Log P: 4.045064
• 摩尔折射率: 130.3983 cm^3
• 极化性: 49.48054 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.12
• LOG S: -7.0
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8