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

• ChemBase编号: 419578
• 分子式: C21H30N4O4
• 平均质量: 402.4873
• 单一同位素质量: 402.22670546
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NC(CC)CC)cn2)CC1OCCC1)C(=O)OC
• Canonical SMILES: CCC(Nc1cnc2c(c1)c(NC(=O)C)c(n2CC1CCCO1)C(=O)OC)CC
• InChI: InChI=1S/C21H30N4O4/c1-5-14(6-2)24-15-10-17-18(23-13(3)26)19(21(27)28-4)25(20(17)22-11-15)12-16-8-7-9-29-16/h10-11,14,16,24H,5-9,12H2,1-4H3,(H,23,26)
• InChIKey: LBIBOPOQNVXLFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-acetamido-1-(oxolan-2-ylmethyl)-5-[(pentan-3-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-acetamido-1-(oxolan-2-ylmethyl)-5-(pentan-3-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(acetylamino)-5-[(1-ethylpropyl)amino]-1-(tetrahydro-2-furanylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.465222
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.956606
• LogD (pH = 7.4): 2.9662957
• Log P: 2.966457
• 摩尔折射率: 113.2666 cm^3
• 极化性: 42.741184 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: -5.29
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 6