4,6-dimethyl-N-{[5-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}pyrimidin-2-amine

• ChemBase编号: 708358
• 分子式: C14H15N5S
• 平均质量: 285.3674
• 单一同位素质量: 285.10481651
• SMILES: c1(c(cn[nH]1)CNc1nc(cc(n1)C)C)c1sccc1
• Canonical SMILES: Cc1cc(C)nc(n1)NCc1cn[nH]c1c1cccs1
• InChI: InChI=1S/C14H15N5S/c1-9-6-10(2)18-14(17-9)15-7-11-8-16-19-13(11)12-4-3-5-20-12/h3-6,8H,7H2,1-2H3,(H,16,19)(H,15,17,18)
• InChIKey: JSMGHRBYFOSFRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-N-{[5-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}pyrimidin-2-amine
• IUPAC传统名: 4,6-dimethyl-N-{[3-(thiophen-2-yl)-2H-pyrazol-4-yl]methyl}pyrimidin-2-amine
• 别名: 4,6-dimethyl-N-{[5-(2-thienyl)-1H-pyrazol-4-yl]methyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 9.562283
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6801711
• LogD (pH = 7.4): 1.8317822
• Log P: 1.8370715
• 摩尔折射率: 82.2487 cm^3
• 极化性: 31.047478 Å^3
• 极化表面积: 66.49 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: 2
• Log P: 2.76
• LOG S: -3.63
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 4