N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase编号: 659404
• 分子式: C16H21N7S
• 平均质量: 343.44984
• 单一同位素质量: 343.15791471
• SMILES: c1(c(nn(c1C)C)C)c1nc(ncc1)NCCSc1n(ccn1)C
• Canonical SMILES: Cc1nn(c(c1c1ccnc(n1)NCCSc1nccn1C)C)C
• InChI: InChI=1S/C16H21N7S/c1-11-14(12(2)23(4)21-11)13-5-6-17-15(20-13)18-8-10-24-16-19-7-9-22(16)3/h5-7,9H,8,10H2,1-4H3,(H,17,18,20)
• InChIKey: OBRIRKZZBNTFPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-4-(trimethylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-4-(1,3,5-trimethyl-1H-pyrazol-4-yl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.26888
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7717308
• LogD (pH = 7.4): 1.9499447
• Log P: 1.9528755
• 摩尔折射率: 110.6468 cm^3
• 极化性: 37.645077 Å^3
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.15
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 6