methyl 3-benzamido-5-(cyclobutylamino)-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 416135
• 分子式: C25H28N4O4
• 平均质量: 448.51422
• 单一同位素质量: 448.2110554
• SMILES: c1(c(c2c(n1CC1OCCC1)ncc(c2)NC1CCC1)NC(=O)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC2CCCO2)c2c(c1NC(=O)c1ccccc1)cc(cn2)NC1CCC1
• InChI: InChI=1S/C25H28N4O4/c1-32-25(31)22-21(28-24(30)16-7-3-2-4-8-16)20-13-18(27-17-9-5-10-17)14-26-23(20)29(22)15-19-11-6-12-33-19/h2-4,7-8,13-14,17,19,27H,5-6,9-12,15H2,1H3,(H,28,30)
• InChIKey: LZDVJITZHWOEDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.082404
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.9026341
• LogD (pH = 7.4): 3.9122128
• Log P: 3.9123368
• 摩尔折射率: 127.5339 cm^3
• 极化性: 47.887672 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.23
• LOG S: -6.96
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 7