methyl 5-[(cyclohexylmethyl)amino]-3-acetamido-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 345895
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(c(c2c(n1C)ncc(c2)NCC1CCCCC1)NC(=O)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n(C)c2c(c1NC(=O)C)cc(cn2)NCC1CCCCC1
• InChI: InChI=1S/C19H26N4O3/c1-12(24)22-16-15-9-14(20-10-13-7-5-4-6-8-13)11-21-18(15)23(2)17(16)19(25)26-3/h9,11,13,20H,4-8,10H2,1-3H3,(H,22,24)
• InChIKey: ZFSKREHHWOQGMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(cyclohexylmethyl)amino]-3-acetamido-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-[(cyclohexylmethyl)amino]-3-acetamido-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(acetylamino)-5-[(cyclohexylmethyl)amino]-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.470538
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8307486
• LogD (pH = 7.4): 2.843522
• Log P: 2.8437233
• 摩尔折射率: 102.5415 cm^3
• 极化性: 38.356403 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: 4.23
• LOG S: -5.89
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 5