4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-(1,3-thiazol-2-ylmethyl)pyrimidin-2-amine

• ChemBase编号: 553671
• 分子式: C13H14N6S
• 平均质量: 286.35546
• 单一同位素质量: 286.10006548
• SMILES: c1(c(nn(c1)C)C)c1nc(ncc1)NCc1nccs1
• Canonical SMILES: Cn1nc(c(c1)c1ccnc(n1)NCc1nccs1)C
• InChI: InChI=1S/C13H14N6S/c1-9-10(8-19(2)18-9)11-3-4-15-13(17-11)16-7-12-14-5-6-20-12/h3-6,8H,7H2,1-2H3,(H,15,16,17)
• InChIKey: KOZHVUNHJPBAIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-(1,3-thiazol-2-ylmethyl)pyrimidin-2-amine
• IUPAC传统名: 4-(1,3-dimethylpyrazol-4-yl)-N-(1,3-thiazol-2-ylmethyl)pyrimidin-2-amine
• 别名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-(1,3-thiazol-2-ylmethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.563492
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2476708
• LogD (pH = 7.4): 1.2500077
• Log P: 1.2500379
• 摩尔折射率: 90.2692 cm^3
• 极化性: 30.178297 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.06
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4