N,5-dimethyl-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: 381186
• 分子式: C20H20N6OS2
• 平均质量: 424.5424
• 单一同位素质量: 424.11400129
• SMILES: c1(C(=O)N(C(c2nc(cs2)C)C)C)c(n(c2nc(c3sccc3)ccn2)nc1)C
• Canonical SMILES: Cc1csc(n1)C(N(C(=O)c1cnn(c1C)c1nccc(n1)c1cccs1)C)C
• InChI: InChI=1S/C20H20N6OS2/c1-12-11-29-18(23-12)14(3)25(4)19(27)15-10-22-26(13(15)2)20-21-8-7-16(24-20)17-6-5-9-28-17/h5-11,14H,1-4H3
• InChIKey: XJAJDEIBLQWVFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-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: N,5-dimethyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1-[4-(thiophen-2-yl)pyrimidin-2-yl]pyrazole-4-carboxamide
• 别名: N,5-dimethyl-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.278549
• LogD (pH = 7.4): 3.2786825
• Log P: 3.2786841
• 摩尔折射率: 114.939 cm^3
• 极化性: 43.8456 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: 2.95
• LOG S: -5.58
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5