methyl 3-cyclohexaneamido-6-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 597132
• 分子式: C23H28N4O3S2
• 平均质量: 472.62342
• 单一同位素质量: 472.16028278
• SMILES: c1(c(c2c(s1)nc(CN(Cc1nc(sc1)C)C)cc2)NC(=O)C1CCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)C1CCCCC1)ccc(n2)CN(Cc1csc(n1)C)C
• InChI: InChI=1S/C23H28N4O3S2/c1-14-24-17(13-31-14)12-27(2)11-16-9-10-18-19(20(23(29)30-3)32-22(18)25-16)26-21(28)15-7-5-4-6-8-15/h9-10,13,15H,4-8,11-12H2,1-3H3,(H,26,28)
• InChIKey: NMZHHQMTLJKFKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-cyclohexaneamido-6-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-cyclohexaneamido-6-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-[(cyclohexylcarbonyl)amino]-6-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.18977
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.384913
• LogD (pH = 7.4): 4.7397337
• Log P: 4.7468605
• 摩尔折射率: 126.8284 cm^3
• 极化性: 48.95112 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.67
• LOG S: -5.06
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 7