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

• ChemBase编号: 336091
• 分子式: C20H28N4O4
• 平均质量: 388.46072
• 单一同位素质量: 388.2110554
• SMILES: c1(c(c2c(n1C)ncc(c2)NCC1CCCCC1)NC(=O)COC)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c2cc(NCC3CCCCC3)cnc2n(c1C(=O)OC)C
• InChI: InChI=1S/C20H28N4O4/c1-24-18(20(26)28-3)17(23-16(25)12-27-2)15-9-14(11-22-19(15)24)21-10-13-7-5-4-6-8-13/h9,11,13,21H,4-8,10,12H2,1-3H3,(H,23,25)
• InChIKey: NXGRFLCBTUTONB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.762468
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6566885
• LogD (pH = 7.4): 2.6692572
• Log P: 2.669602
• 摩尔折射率: 108.9949 cm^3
• 极化性: 40.905 Å^3
• 极化表面积: 94.48 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: 6
• 质子供体: 2
• Log P: 3.88
• LOG S: -5.59
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 6