methyl 3-(2-methylbutanamido)-1-(oxolan-2-ylmethyl)-5-[(thian-4-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 647974
• 分子式: C24H34N4O4S
• 平均质量: 474.61616
• 单一同位素质量: 474.23007659
• SMILES: c1(c(c2c(n1CC1OCCC1)ncc(c2)NC1CCSCC1)NC(=O)C(CC)C)C(=O)OC
• Canonical SMILES: CCC(C(=O)Nc1c2cc(cnc2n(c1C(=O)OC)CC1CCCO1)NC1CCSCC1)C
• InChI: InChI=1S/C24H34N4O4S/c1-4-15(2)23(29)27-20-19-12-17(26-16-7-10-33-11-8-16)13-25-22(19)28(21(20)24(30)31-3)14-18-6-5-9-32-18/h12-13,15-16,18,26H,4-11,14H2,1-3H3,(H,27,29)
• InChIKey: JLTANLWRDFIRGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-methylbutanamido)-1-(oxolan-2-ylmethyl)-5-[(thian-4-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(2-methylbutanamido)-1-(oxolan-2-ylmethyl)-5-(thian-4-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-[(2-methylbutanoyl)amino]-1-(tetrahydro-2-furanylmethyl)-5-(tetrahydro-2H-thiopyran-4-ylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.306823
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.6792083
• LogD (pH = 7.4): 3.688607
• Log P: 3.68878
• 摩尔折射率: 133.3067 cm^3
• 极化性: 50.596066 Å^3
• 极化表面积: 94.48 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: 6
• 质子供体: 2
• Log P: 3.88
• LOG S: -7.16
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 7