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

• ChemBase编号: 423860
• 分子式: C23H32N4O4S
• 平均质量: 460.58958
• 单一同位素质量: 460.21442652
• SMILES: c1(c(c2c(n1CC1OCCC1)ncc(c2)NC1CCSC1)NC(=O)C(CC)C)C(=O)OC
• Canonical SMILES: CCC(C(=O)Nc1c2cc(cnc2n(c1C(=O)OC)CC1CCCO1)NC1CCSC1)C
• InChI: InChI=1S/C23H32N4O4S/c1-4-14(2)22(28)26-19-18-10-16(25-15-7-9-32-13-15)11-24-21(18)27(20(19)23(29)30-3)12-17-6-5-8-31-17/h10-11,14-15,17,25H,4-9,12-13H2,1-3H3,(H,26,28)
• InChIKey: NMUWCHABJSCXHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.30682
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.464406
• LogD (pH = 7.4): 3.4727535
• Log P: 3.472913
• 摩尔折射率: 128.5953 cm^3
• 极化性: 48.759148 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: 3.72
• LOG S: -6.87
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 7