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

• ChemBase编号: 578345
• 分子式: C19H18N6OS
• 平均质量: 378.45082
• 单一同位素质量: 378.12628023
• SMILES: c1(cn(nc1)c1cc(OC)ccc1)c1nc(ncc1)NCc1nc(sc1)C
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)c1ccnc(n1)NCc1csc(n1)C
• InChI: InChI=1S/C19H18N6OS/c1-13-23-15(12-27-13)10-21-19-20-7-6-18(24-19)14-9-22-25(11-14)16-4-3-5-17(8-16)26-2/h3-9,11-12H,10H2,1-2H3,(H,20,21,24)
• InChIKey: WEAQQBIDXUCLMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.850072
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7473207
• LogD (pH = 7.4): 2.750287
• Log P: 2.750325
• 摩尔折射率: 106.1907 cm^3
• 极化性: 41.195477 Å^3
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.74
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 6