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

• ChemBase编号: 378836
• 分子式: C23H26N4O3
• 平均质量: 406.47754
• 单一同位素质量: 406.20049071
• SMILES: c1(c(c2c(n1CC)ncc(c2)NC1Cc2c(CC1)cccc2)NC(=O)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC)c2c(c1NC(=O)C)cc(cn2)NC1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H26N4O3/c1-4-27-21(23(29)30-3)20(25-14(2)28)19-12-18(13-24-22(19)27)26-17-10-9-15-7-5-6-8-16(15)11-17/h5-8,12-13,17,26H,4,9-11H2,1-3H3,(H,25,28)
• InChIKey: KUEHDEMSBGUIPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-acetamido-1-ethyl-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-ethyl-5-(1,2,3,4-tetrahydronaphthalen-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(acetylamino)-1-ethyl-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: 11.467516
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.633835
• LogD (pH = 7.4): 3.6434467
• Log P: 3.6436067
• 摩尔折射率: 118.4935 cm^3
• 极化性: 44.102715 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.65
• LOG S: -6.82
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 4