5-methyl-4-(1-methyl-1H-pyrazol-5-yl)-N-[2-(5-methylthiophen-2-yl)ethyl]pyrimidin-2-amine

• ChemBase编号: 839827
• 分子式: C16H19N5S
• 平均质量: 313.42056
• 单一同位素质量: 313.13611663
• SMILES: c1(c2nc(ncc2C)NCCc2sc(cc2)C)n(ncc1)C
• Canonical SMILES: Cc1ccc(s1)CCNc1ncc(c(n1)c1ccnn1C)C
• InChI: InChI=1S/C16H19N5S/c1-11-10-18-16(17-8-6-13-5-4-12(2)22-13)20-15(11)14-7-9-19-21(14)3/h4-5,7,9-10H,6,8H2,1-3H3,(H,17,18,20)
• InChIKey: XISSGHIACWNSHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-(1-methyl-1H-pyrazol-5-yl)-N-[2-(5-methylthiophen-2-yl)ethyl]pyrimidin-2-amine
• IUPAC传统名: 5-methyl-4-(2-methylpyrazol-3-yl)-N-[2-(5-methylthiophen-2-yl)ethyl]pyrimidin-2-amine
• 别名: 5-methyl-4-(1-methyl-1H-pyrazol-5-yl)-N-[2-(5-methyl-2-thienyl)ethyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.179716
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6637676
• LogD (pH = 7.4): 3.6674867
• Log P: 3.6675344
• 摩尔折射率: 102.8726 cm^3
• 极化性: 34.566616 Å^3
• 极化表面积: 55.63 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: 3
• 质子供体: 1
• Log P: 3.57
• LOG S: -4.53
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5