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

• ChemBase编号: 625046
• 分子式: C19H18N6S
• 平均质量: 362.45142
• 单一同位素质量: 362.13136561
• SMILES: c1(c2nc(ncc2C)NCc2c(ncs2)c2ccccc2)n(ncc1)C
• Canonical SMILES: Cc1cnc(nc1c1ccnn1C)NCc1scnc1c1ccccc1
• InChI: InChI=1S/C19H18N6S/c1-13-10-20-19(24-17(13)15-8-9-23-25(15)2)21-11-16-18(22-12-26-16)14-6-4-3-5-7-14/h3-10,12H,11H2,1-2H3,(H,20,21,24)
• InChIKey: OFQIGHCFJRMVTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.598045
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6410644
• LogD (pH = 7.4): 3.6443963
• Log P: 3.644439
• 摩尔折射率: 115.8177 cm^3
• 极化性: 41.13617 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: 2.92
• LOG S: -4.33
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5