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

• ChemBase编号: 763775
• 分子式: C21H22N6O2S2
• 平均质量: 454.56838
• 单一同位素质量: 454.12456597
• SMILES: c1(c(n(c2nc(c3sccc3)ccn2)nc1)COC)C(=O)N(C(c1nc(cs1)C)C)C
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1cccs1)C(=O)N(C(c1scc(n1)C)C)C
• InChI: InChI=1S/C21H22N6O2S2/c1-13-12-31-19(24-13)14(2)26(3)20(28)15-10-23-27(17(15)11-29-4)21-22-8-7-16(25-21)18-6-5-9-30-18/h5-10,12,14H,11H2,1-4H3
• InChIKey: XRFDDNZYZBPKQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1-[4-(thiophen-2-yl)pyrimidin-2-yl]pyrazole-4-carboxamide
• 别名: 5-(methoxymethyl)-N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1-[4-(2-thienyl)-2-pyrimidinyl]-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): 2.8747728
• LogD (pH = 7.4): 2.8748991
• Log P: 2.8749008
• 摩尔折射率: 121.2339 cm^3
• 极化性: 46.468906 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: 2.23
• LOG S: -4.82
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 6