methyl 5-{[(2E)-2-methylbut-2-en-1-yl]amino}-3-(2-methylbutanamido)-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 346029
• 分子式: C24H34N4O4
• 平均质量: 442.55116
• 单一同位素质量: 442.25800559
• SMILES: c1(c(c2c(n1CC1OCCC1)ncc(c2)NC/C(=C/C)/C)NC(=O)C(CC)C)C(=O)OC
• Canonical SMILES: C/C=C(/CNc1cnc2c(c1)c(NC(=O)C(CC)C)c(n2CC1CCCO1)C(=O)OC)\C
• InChI: InChI=1S/C24H34N4O4/c1-6-15(3)12-25-17-11-19-20(27-23(29)16(4)7-2)21(24(30)31-5)28(22(19)26-13-17)14-18-9-8-10-32-18/h6,11,13,16,18,25H,7-10,12,14H2,1-5H3,(H,27,29)/b15-6+
• InChIKey: KXEBZTNGPANWRD-GIDUJCDVSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[(2E)-2-methylbut-2-en-1-yl]amino}-3-(2-methylbutanamido)-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-{[(2E)-2-methylbut-2-en-1-yl]amino}-3-(2-methylbutanamido)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-[(2-methylbutanoyl)amino]-5-{[(2E)-2-methyl-2-buten-1-yl]amino}-1-(tetrahydro-2-furanylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.306819
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.1888313
• LogD (pH = 7.4): 4.197206
• Log P: 4.1973658
• 摩尔折射率: 127.9718 cm^3
• 极化性: 48.01134 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: 4.9
• LOG S: -7.03
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8