N-[(dimethyl-1,3-thiazol-2-yl)methyl]-6-(propan-2-yl)pyrimidin-4-amine

• ChemBase编号: 771893
• 分子式: C13H18N4S
• 平均质量: 262.37382
• 单一同位素质量: 262.1252176
• SMILES: n1c(c(sc1CNc1cc(ncn1)C(C)C)C)C
• Canonical SMILES: CC(c1ncnc(c1)NCc1sc(c(n1)C)C)C
• InChI: InChI=1S/C13H18N4S/c1-8(2)11-5-12(16-7-15-11)14-6-13-17-9(3)10(4)18-13/h5,7-8H,6H2,1-4H3,(H,14,15,16)
• InChIKey: ZXIBSSAWVGEICE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,3-thiazol-2-yl)methyl]-6-(propan-2-yl)pyrimidin-4-amine
• IUPAC传统名: N-[(dimethyl-1,3-thiazol-2-yl)methyl]-6-isopropylpyrimidin-4-amine
• 别名: N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-6-isopropylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.229393
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3307364
• LogD (pH = 7.4): 2.7173734
• Log P: 2.7255268
• 摩尔折射率: 75.8183 cm^3
• 极化性: 27.855635 Å^3
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.39
• LOG S: -4.01
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 4