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

• ChemBase编号: 536875
• 分子式: C19H18N6OS2
• 平均质量: 410.51582
• 单一同位素质量: 410.09835123
• SMILES: c1(c(n(c2nc(c3sccc3)c(cn2)C)nc1)C)C(=O)N(Cc1nccs1)C
• Canonical SMILES: O=C(c1cnn(c1C)c1ncc(c(n1)c1cccs1)C)N(Cc1nccs1)C
• InChI: InChI=1S/C19H18N6OS2/c1-12-9-21-19(23-17(12)15-5-4-7-27-15)25-13(2)14(10-22-25)18(26)24(3)11-16-20-6-8-28-16/h4-10H,11H2,1-3H3
• InChIKey: PZGCAOPHUZLJER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0917685
• LogD (pH = 7.4): 3.0919685
• Log P: 3.0919712
• 摩尔折射率: 110.8948 cm^3
• 极化性: 42.014122 Å^3
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.34
• LOG S: -5.16
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5