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

• ChemBase编号: 515060
• 分子式: C21H23N3O3S2
• 平均质量: 429.55562
• 单一同位素质量: 429.11808361
• SMILES: c1(c(c2c(s1)nc(CN(C(c1sccc1)C)C)cc2)NC(=O)C1CC1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)C1CC1)ccc(n2)CN(C(c1cccs1)C)C
• InChI: InChI=1S/C21H23N3O3S2/c1-12(16-5-4-10-28-16)24(2)11-14-8-9-15-17(23-19(25)13-6-7-13)18(21(26)27-3)29-20(15)22-14/h4-5,8-10,12-13H,6-7,11H2,1-3H3,(H,23,25)
• InChIKey: FNRVHCPXWOJGQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.189852
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8450887
• LogD (pH = 7.4): 4.4997196
• Log P: 4.8792815
• 摩尔折射率: 115.2072 cm^3
• 极化性: 44.378757 Å^3
• 极化表面积: 71.53 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: 5
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.54
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7