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

• ChemBase编号: 407822
• 分子式: C19H18N6S
• 平均质量: 362.45142
• 单一同位素质量: 362.13136561
• SMILES: c1(cn(nc1)C)c1nc(ncc1)NCc1nc(sc1)Cc1ccccc1
• Canonical SMILES: Cn1ncc(c1)c1ccnc(n1)NCc1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C19H18N6S/c1-25-12-15(10-22-25)17-7-8-20-19(24-17)21-11-16-13-26-18(23-16)9-14-5-3-2-4-6-14/h2-8,10,12-13H,9,11H2,1H3,(H,20,21,24)
• InChIKey: CDRSGRRAGLPIFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.851289
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.08183
• LogD (pH = 7.4): 3.0843453
• Log P: 3.0843778
• 摩尔折射率: 114.9911 cm^3
• 极化性: 39.764133 Å^3
• 极化表面积: 68.52 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.21
• 极化表面积: 68.52 Å^2