1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)-N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 420278
• 分子式: C23H26N6O2S2
• 平均质量: 482.62154
• 单一同位素质量: 482.1558661
• SMILES: c1(c(n(c2nc(c3c(sc(c3)C)C)ccn2)nc1)COC)C(=O)N(C(c1nc(cs1)C)C)C
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1cc(sc1C)C)C(=O)N(C(c1scc(n1)C)C)C
• InChI: InChI=1S/C23H26N6O2S2/c1-13-12-32-21(26-13)15(3)28(5)22(30)18-10-25-29(20(18)11-31-6)23-24-8-7-19(27-23)17-9-14(2)33-16(17)4/h7-10,12,15H,11H2,1-6H3
• InChIKey: ADNJVCIVHDBRTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)-N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)-N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]pyrazole-4-carboxamide
• 别名: 1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-5-(methoxymethyl)-N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.1697884
• LogD (pH = 7.4): 4.1699147
• Log P: 4.169916
• 摩尔折射率: 131.5624 cm^3
• 极化性: 49.974808 Å^3
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.72
• LOG S: -5.6
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 6