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

• ChemBase编号: 831583
• 分子式: C25H25FN4O4S
• 平均质量: 496.5538032
• 单一同位素质量: 496.15805452
• SMILES: c1(c(c2c(s1)nc(CN1CCN(C=O)CCC1)cc2)NC(=O)/C=C/c1cc(F)ccc1)C(=O)OC
• Canonical SMILES: O=CN1CCCN(CC1)Cc1ccc2c(n1)sc(c2NC(=O)/C=C/c1cccc(c1)F)C(=O)OC
• InChI: InChI=1S/C25H25FN4O4S/c1-34-25(33)23-22(28-21(32)9-6-17-4-2-5-18(26)14-17)20-8-7-19(27-24(20)35-23)15-29-10-3-11-30(16-31)13-12-29/h2,4-9,14,16H,3,10-13,15H2,1H3,(H,28,32)/b9-6+
• InChIKey: QKHFRANIHUOWML-RMKNXTFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.432376
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8276987
• LogD (pH = 7.4): 3.604385
• Log P: 3.6329646
• 摩尔折射率: 133.2155 cm^3
• 极化性: 50.135624 Å^3
• 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.2
• LOG S: -3.41
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 6