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

• ChemBase编号: 676753
• 分子式: C19H18N6S
• 平均质量: 362.45142
• 单一同位素质量: 362.13136561
• SMILES: c1(c2nc(ncc2C)NCc2sc(nc2)c2ccccc2)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)c1nc(NCc2cnc(s2)c2ccccc2)ncc1C
• InChI: InChI=1S/C19H18N6S/c1-13-8-21-19(24-17(13)15-9-23-25(2)12-15)22-11-16-10-20-18(26-16)14-6-4-3-5-7-14/h3-10,12H,11H2,1-2H3,(H,21,22,24)
• InChIKey: KDKFDNJZCCYIRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.654217
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7144873
• LogD (pH = 7.4): 3.7161117
• Log P: 3.7161324
• 摩尔折射率: 126.2776 cm^3
• 极化性: 40.459938 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: 3.0
• LOG S: -4.41
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5