methyl 6-{[bis(prop-2-en-1-yl)amino]methyl}-3-(1-phenylcyclopropaneamido)thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 490552
• 分子式: C26H27N3O3S
• 平均质量: 461.57588
• 单一同位素质量: 461.17731274
• SMILES: c1(c(c2c(s1)nc(CN(CC=C)CC=C)cc2)NC(=O)C1(CC1)c1ccccc1)C(=O)OC
• Canonical SMILES: C=CCN(Cc1ccc2c(n1)sc(c2NC(=O)C1(CC1)c1ccccc1)C(=O)OC)CC=C
• InChI: InChI=1S/C26H27N3O3S/c1-4-15-29(16-5-2)17-19-11-12-20-21(22(24(30)32-3)33-23(20)27-19)28-25(31)26(13-14-26)18-9-7-6-8-10-18/h4-12H,1-2,13-17H2,3H3,(H,28,31)
• InChIKey: ZZRFUJRWRBAPNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-{[bis(prop-2-en-1-yl)amino]methyl}-3-(1-phenylcyclopropaneamido)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 6-{[bis(prop-2-en-1-yl)amino]methyl}-3-(1-phenylcyclopropaneamido)thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 6-[(diallylamino)methyl]-3-{[(1-phenylcyclopropyl)carbonyl]amino}thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.00979
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.5591435
• LogD (pH = 7.4): 5.857018
• Log P: 5.9776697
• 摩尔折射率: 132.2073 cm^3
• 极化性: 50.740875 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.85
• LOG S: -5.06
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 10