methyl 6-({cyclopropyl[(trimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-3-acetamidothieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 464570
• 分子式: C22H27N5O3S
• 平均质量: 441.54648
• 单一同位素质量: 441.18346075
• SMILES: c1(c(c2c(s1)nc(CN(Cc1c(n(nc1C)C)C)C1CC1)cc2)NC(=O)C)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)C)ccc(n2)CN(C1CC1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C22H27N5O3S/c1-12-18(13(2)26(4)25-12)11-27(16-7-8-16)10-15-6-9-17-19(23-14(3)28)20(22(29)30-5)31-21(17)24-15/h6,9,16H,7-8,10-11H2,1-5H3,(H,23,28)
• InChIKey: JPLLWYRQQLVICF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-({cyclopropyl[(trimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-3-acetamidothieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 6-({cyclopropyl[(trimethylpyrazol-4-yl)methyl]amino}methyl)-3-acetamidothieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(acetylamino)-6-({cyclopropyl[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.3491335
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6542013
• LogD (pH = 7.4): 2.8924189
• Log P: 2.9943848
• 摩尔折射率: 132.3551 cm^3
• 极化性: 45.978825 Å^3
• 极化表面积: 89.35 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: 7
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.89
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7