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

• ChemBase编号: 425267
• 分子式: C20H20N6OS2
• 平均质量: 424.5424
• 单一同位素质量: 424.11400129
• SMILES: n1(c(c(cn1)C(=O)NCc1nc(cs1)C)C)c1nc(c2c(sc(c2)C)C)ccn1
• Canonical SMILES: Cc1csc(n1)CNC(=O)c1cnn(c1C)c1nccc(n1)c1cc(sc1C)C
• InChI: InChI=1S/C20H20N6OS2/c1-11-10-28-18(24-11)9-22-19(27)16-8-23-26(13(16)3)20-21-6-5-17(25-20)15-7-12(2)29-14(15)4/h5-8,10H,9H2,1-4H3,(H,22,27)
• InChIKey: NXSNMTZTBYUKRI-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-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrazole-4-carboxamide
• 别名: 1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-5-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.295953
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7811022
• LogD (pH = 7.4): 3.781257
• Log P: 3.7812595
• 摩尔折射率: 115.8769 cm^3
• 极化性: 43.67986 Å^3
• 极化表面积: 85.59 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: 1
• Log P: 3.02
• LOG S: -6.98
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5