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

• ChemBase编号: 825305
• 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)ccn2)nc1)C)C(=O)N(Cc1nc(sc1)C)C
• Canonical SMILES: Cc1scc(n1)CN(C(=O)c1cnn(c1C)c1nccc(n1)c1cccs1)C
• InChI: InChI=1S/C19H18N6OS2/c1-12-15(18(26)24(3)10-14-11-28-13(2)22-14)9-21-25(12)19-20-7-6-16(23-19)17-5-4-8-27-17/h4-9,11H,10H2,1-3H3
• InChIKey: PCXUCRBKFBDONZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: N,5-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-[4-(thiophen-2-yl)pyrimidin-2-yl]pyrazole-4-carboxamide
• 别名: N,5-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-[4-(2-thienyl)-2-pyrimidinyl]-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): 2.708929
• LogD (pH = 7.4): 2.7099075
• Log P: 2.70992
• 摩尔折射率: 110.4451 cm^3
• 极化性: 42.009106 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: 2.64
• LOG S: -5.2
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5