methyl 3-acetamido-1-(3-methylbutyl)-5-[(1,2,3,4-tetrahydronaphthalen-2-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 404570
• 分子式: C26H32N4O3
• 平均质量: 448.55728
• 单一同位素质量: 448.2474409
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NC1Cc3c(CC1)cccc3)cn2)CCC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCC(C)C)c2c(c1NC(=O)C)cc(cn2)NC1CCc2c(C1)cccc2
• InChI: InChI=1S/C26H32N4O3/c1-16(2)11-12-30-24(26(32)33-4)23(28-17(3)31)22-14-21(15-27-25(22)30)29-20-10-9-18-7-5-6-8-19(18)13-20/h5-8,14-16,20,29H,9-13H2,1-4H3,(H,28,31)
• InChIKey: SHVPPUOGELKOAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-acetamido-1-(3-methylbutyl)-5-[(1,2,3,4-tetrahydronaphthalen-2-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-acetamido-1-(3-methylbutyl)-5-(1,2,3,4-tetrahydronaphthalen-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(acetylamino)-1-(3-methylbutyl)-5-(1,2,3,4-tetrahydro-2-naphthalenylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.467288
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.888003
• LogD (pH = 7.4): 4.8975577
• Log P: 4.8977165
• 摩尔折射率: 132.1671 cm^3
• 极化性: 49.62611 Å^3
• 极化表面积: 85.25 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: 5
• 质子供体: 2
• Log P: 6.11
• LOG S: -7.7
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 6