methyl 3-cyclopropaneamido-6-({methyl[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]amino}methyl)thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 598610
• 分子式: C26H27N5O3S
• 平均质量: 489.58928
• 单一同位素质量: 489.18346075
• SMILES: c1(c(c2c(s1)nc(CN(C(c1n[nH]c(c1)c1ccccc1)C)C)cc2)NC(=O)C1CC1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)C1CC1)ccc(n2)CN(C(c1n[nH]c(c1)c1ccccc1)C)C
• InChI: InChI=1S/C26H27N5O3S/c1-15(20-13-21(30-29-20)16-7-5-4-6-8-16)31(2)14-18-11-12-19-22(28-24(32)17-9-10-17)23(26(33)34-3)35-25(19)27-18/h4-8,11-13,15,17H,9-10,14H2,1-3H3,(H,28,32)(H,29,30)
• InChIKey: ZHJMQWSPSOLCGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-cyclopropaneamido-6-({methyl[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]amino}methyl)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-cyclopropaneamido-6-({methyl[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]amino}methyl)thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-[(cyclopropylcarbonyl)amino]-6-({methyl[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]amino}methyl)thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.009274
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.288968
• LogD (pH = 7.4): 5.0445065
• Log P: 5.0714717
• 摩尔折射率: 136.5713 cm^3
• 极化性: 53.445087 Å^3
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.66
• LOG S: -6.42
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 8