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

• ChemBase编号: 392908
• 分子式: C25H36N4O4
• 平均质量: 456.57774
• 单一同位素质量: 456.27365565
• SMILES: c1(c(c2c(n1CC1OCCC1)ncc(c2)NC1CCCCC1)NC(=O)C(CC)C)C(=O)OC
• Canonical SMILES: CCC(C(=O)Nc1c2cc(cnc2n(c1C(=O)OC)CC1CCCO1)NC1CCCCC1)C
• InChI: InChI=1S/C25H36N4O4/c1-4-16(2)24(30)28-21-20-13-18(27-17-9-6-5-7-10-17)14-26-23(20)29(22(21)25(31)32-3)15-19-11-8-12-33-19/h13-14,16-17,19,27H,4-12,15H2,1-3H3,(H,28,30)
• InChIKey: COFBPFQBLNWURP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.306823
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.6256175
• LogD (pH = 7.4): 4.635215
• Log P: 4.6353903
• 摩尔折射率: 129.8678 cm^3
• 极化性: 49.369392 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: 5.23
• LOG S: -7.2
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 7