N-methyl-N-(thiophen-2-ylmethyl)-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase编号: 545695
• 分子式: C16H19N5S
• 平均质量: 313.42056
• 单一同位素质量: 313.13611663
• SMILES: c1(c(nn(c1C)C)C)c1nc(N(Cc2sccc2)C)ncc1
• Canonical SMILES: CN(c1nccc(n1)c1c(C)nn(c1C)C)Cc1cccs1
• InChI: InChI=1S/C16H19N5S/c1-11-15(12(2)21(4)19-11)14-7-8-17-16(18-14)20(3)10-13-6-5-9-22-13/h5-9H,10H2,1-4H3
• InChIKey: BBOKCIVJMHIVDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(thiophen-2-ylmethyl)-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-methyl-N-(thiophen-2-ylmethyl)-4-(trimethylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-methyl-N-(2-thienylmethyl)-4-(1,3,5-trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2631884
• LogD (pH = 7.4): 3.2657542
• Log P: 3.2657871
• 摩尔折射率: 102.0082 cm^3
• 极化性: 34.652107 Å^3
• 极化表面积: 46.84 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: 0
• Log P: 2.82
• LOG S: -3.89
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4