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

• ChemBase编号: 556509
• 分子式: C25H27N5O4S
• 平均质量: 493.57798
• 单一同位素质量: 493.17837537
• SMILES: c1(c(c2c(s1)nc(CN(Cc1c(n(nc1C)C)C)C1CC1)cc2)NC(=O)c1cocc1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)c1ccoc1)ccc(n2)CN(C1CC1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C25H27N5O4S/c1-14-20(15(2)29(3)28-14)12-30(18-6-7-18)11-17-5-8-19-21(27-23(31)16-9-10-34-13-16)22(25(32)33-4)35-24(19)26-17/h5,8-10,13,18H,6-7,11-12H2,1-4H3,(H,27,31)
• InChIKey: HCQOMLSHHANSNM-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-(furan-3-amido)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 6-({cyclopropyl[(trimethylpyrazol-4-yl)methyl]amino}methyl)-3-(furan-3-amido)thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 6-({cyclopropyl[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-3-(3-furoylamino)thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 9.038526
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6488252
• LogD (pH = 7.4): 3.877421
• Log P: 3.9888048
• 摩尔折射率: 145.539 cm^3
• 极化性: 50.594387 Å^3
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.28
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 8