methyl 1-ethyl-3-(oxolane-3-amido)-5-[(propan-2-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 530883
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: c1(c(c2c(n1CC)ncc(c2)NC(C)C)NC(=O)C1COCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC)c2c(c1NC(=O)C1CCOC1)cc(cn2)NC(C)C
• InChI: InChI=1S/C19H26N4O4/c1-5-23-16(19(25)26-4)15(22-18(24)12-6-7-27-10-12)14-8-13(21-11(2)3)9-20-17(14)23/h8-9,11-12,21H,5-7,10H2,1-4H3,(H,22,24)
• InChIKey: KJXCYGGJOQTJOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-ethyl-3-(oxolane-3-amido)-5-[(propan-2-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 1-ethyl-5-(isopropylamino)-3-(oxolane-3-amido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 1-ethyl-5-(isopropylamino)-3-[(tetrahydro-3-furanylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.247642
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9807334
• LogD (pH = 7.4): 1.9917732
• Log P: 1.9919757
• 摩尔折射率: 104.7082 cm^3
• 极化性: 39.06922 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.9
• LOG S: -4.82
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 4