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

• ChemBase编号: 546618
• 分子式: C24H36N4O4
• 平均质量: 444.56704
• 单一同位素质量: 444.27365565
• SMILES: c1(c(c2c(n1CC1OCCC1)ncc(c2)NCCC(C)C)NC(=O)C(CC)C)C(=O)OC
• Canonical SMILES: CCC(C(=O)Nc1c2cc(NCCC(C)C)cnc2n(c1C(=O)OC)CC1CCCO1)C
• InChI: InChI=1S/C24H36N4O4/c1-6-16(4)23(29)27-20-19-12-17(25-10-9-15(2)3)13-26-22(19)28(21(20)24(30)31-5)14-18-8-7-11-32-18/h12-13,15-16,18,25H,6-11,14H2,1-5H3,(H,27,29)
• InChIKey: DRUBPKGYGQHBRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.306837
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.435185
• LogD (pH = 7.4): 4.446835
• Log P: 4.447038
• 摩尔折射率: 127.2758 cm^3
• 极化性: 48.254894 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 5.18
• LOG S: -6.98
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8