N-[(4-phenyl-1,3-thiazol-5-yl)methyl]-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase编号: 336483
• 分子式: C20H20N6S
• 平均质量: 376.478
• 单一同位素质量: 376.14701567
• SMILES: c1(c(nn(c1C)C)C)c1nc(ncc1)NCc1c(ncs1)c1ccccc1
• Canonical SMILES: Cc1nn(c(c1c1ccnc(n1)NCc1scnc1c1ccccc1)C)C
• InChI: InChI=1S/C20H20N6S/c1-13-18(14(2)26(3)25-13)16-9-10-21-20(24-16)22-11-17-19(23-12-27-17)15-7-5-4-6-8-15/h4-10,12H,11H2,1-3H3,(H,21,22,24)
• InChIKey: WRHUXTDUZWNVGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-phenyl-1,3-thiazol-5-yl)methyl]-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-[(4-phenyl-1,3-thiazol-5-yl)methyl]-4-(trimethylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-[(4-phenyl-1,3-thiazol-5-yl)methyl]-4-(1,3,5-trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.078609
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5386662
• LogD (pH = 7.4): 3.5419064
• Log P: 3.5419478
• 摩尔折射率: 120.6402 cm^3
• 极化性: 42.905075 Å^3
• 极化表面积: 68.52 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: 4
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.42
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5