methyl 6-({[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amino}methyl)-3-(2-methylbenzamido)thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 644211
• 分子式: C26H29N5O3S
• 平均质量: 491.60516
• 单一同位素质量: 491.19911081
• SMILES: c1(c(c2c(s1)nc(CN(CCc1c([nH]nc1C)C)C)cc2)NC(=O)c1c(C)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)c1ccccc1C)ccc(n2)CN(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C26H29N5O3S/c1-15-8-6-7-9-19(15)24(32)28-22-21-11-10-18(27-25(21)35-23(22)26(33)34-5)14-31(4)13-12-20-16(2)29-30-17(20)3/h6-11H,12-14H2,1-5H3,(H,28,32)(H,29,30)
• InChIKey: FJBFLCDXVSZIAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-({[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amino}methyl)-3-(2-methylbenzamido)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 6-({[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amino}methyl)-3-(2-methylbenzamido)thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 6-{[[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amino]methyl}-3-[(2-methylbenzoyl)amino]thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.117312
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6747646
• LogD (pH = 7.4): 4.428365
• Log P: 5.0614014
• 摩尔折射率: 140.3946 cm^3
• 极化性: 52.501316 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: 4.1
• LOG S: -6.26
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 8