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

• ChemBase编号: 389133
• 分子式: C22H32N4O4
• 平均质量: 416.51388
• 单一同位素质量: 416.24235552
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NCC(CC)CC)cn2)CC1OCCC1)C(=O)OC
• Canonical SMILES: CCC(CNc1cnc2c(c1)c(NC(=O)C)c(n2CC1CCCO1)C(=O)OC)CC
• InChI: InChI=1S/C22H32N4O4/c1-5-15(6-2)11-23-16-10-18-19(25-14(3)27)20(22(28)29-4)26(21(18)24-12-16)13-17-8-7-9-30-17/h10,12,15,17,23H,5-9,11,13H2,1-4H3,(H,25,27)
• InChIKey: RLJHJSHWBYOZSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.465237
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2700348
• LogD (pH = 7.4): 3.281288
• Log P: 3.2814696
• 摩尔折射率: 117.9974 cm^3
• 极化性: 44.578495 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: 4.34
• LOG S: -6.22
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 7