methyl 6-[(4-formyl-1,4-diazepan-1-yl)methyl]-3-[(2E)-3-phenylprop-2-enamido]thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 427411
• 分子式: C25H26N4O4S
• 平均质量: 478.56334
• 单一同位素质量: 478.16747633
• SMILES: c1(c(c2c(s1)nc(CN1CCN(C=O)CCC1)cc2)NC(=O)/C=C/c1ccccc1)C(=O)OC
• Canonical SMILES: O=CN1CCCN(CC1)Cc1ccc2c(n1)sc(c2NC(=O)/C=C/c1ccccc1)C(=O)OC
• InChI: InChI=1S/C25H26N4O4S/c1-33-25(32)23-22(27-21(31)11-8-18-6-3-2-4-7-18)20-10-9-19(26-24(20)34-23)16-28-12-5-13-29(17-30)15-14-28/h2-4,6-11,17H,5,12-16H2,1H3,(H,27,31)/b11-8+
• InChIKey: LBBIQLAQEFNBKS-DHZHZOJOSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[(4-formyl-1,4-diazepan-1-yl)methyl]-3-[(2E)-3-phenylprop-2-enamido]thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 6-[(4-formyl-1,4-diazepan-1-yl)methyl]-3-[(2E)-3-phenylprop-2-enamido]thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 6-[(4-formyl-1,4-diazepan-1-yl)methyl]-3-{[(2E)-3-phenyl-2-propenoyl]amino}thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 11.432458
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6849968
• LogD (pH = 7.4): 3.461683
• Log P: 3.4902625
• 摩尔折射率: 132.9991 cm^3
• 极化性: 50.43705 Å^3

Provided by Chembridge

• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 3.06
• LOG S: -3.03