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

• ChemBase编号: 865440
• 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)NCC(CC)C)NC(=O)C(CC)C)C(=O)OC
• Canonical SMILES: CCC(CNc1cnc2c(c1)c(NC(=O)C(CC)C)c(n2CC1CCCO1)C(=O)OC)C
• InChI: InChI=1S/C24H36N4O4/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/h11,13,15-16,18,25H,6-10,12,14H2,1-5H3,(H,27,29)
• InChIKey: WRKNTVLFHOIIKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.306836
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.51353
• LogD (pH = 7.4): 4.524794
• Log P: 4.5249915
• 摩尔折射率: 127.1988 cm^3
• 极化性: 48.25489 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: -6.88
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8