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

• ChemBase编号: 447205
• 分子式: C14H16N6S
• 平均质量: 300.38204
• 单一同位素质量: 300.11571554
• SMILES: c1(c(nn(c1)C)C)c1nc(ncc1)NCc1nc(sc1)C
• Canonical SMILES: Cn1nc(c(c1)c1ccnc(n1)NCc1csc(n1)C)C
• InChI: InChI=1S/C14H16N6S/c1-9-12(7-20(3)19-9)13-4-5-15-14(18-13)16-6-11-8-21-10(2)17-11/h4-5,7-8H,6H2,1-3H3,(H,15,16,18)
• InChIKey: VTEWBWBVILMIQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.846889
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3782085
• LogD (pH = 7.4): 1.3813676
• Log P: 1.3814081
• 摩尔折射率: 94.8607 cm^3
• 极化性: 31.933979 Å^3
• 极化表面积: 68.52 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: 4
• 质子供体: 1
• Log P: 1.41
• LOG S: -2.59
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4