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

• ChemBase编号: 842847
• 分子式: C25H31N5O4S
• 平均质量: 497.60974
• 单一同位素质量: 497.2096755
• SMILES: c1(c(c2c(s1)nc(CN(Cc1c(n(nc1C)C)C)C1CC1)cc2)NC(=O)C1OCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)C1CCCO1)ccc(n2)CN(C1CC1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C25H31N5O4S/c1-14-19(15(2)29(3)28-14)13-30(17-8-9-17)12-16-7-10-18-21(27-23(31)20-6-5-11-34-20)22(25(32)33-4)35-24(18)26-16/h7,10,17,20H,5-6,8-9,11-13H2,1-4H3,(H,27,31)
• InChIKey: KCKHCNMQFXGRMC-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-(oxolane-2-amido)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 6-({cyclopropyl[(trimethylpyrazol-4-yl)methyl]amino}methyl)-3-(oxolane-2-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-[(tetrahydro-2-furanylcarbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.598774
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0979633
• LogD (pH = 7.4): 3.3358667
• Log P: 3.4380171
• 摩尔折射率: 146.0948 cm^3
• 极化性: 51.48236 Å^3
• 极化表面积: 98.58 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: 2.41
• LOG S: -3.97
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 8