4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)pyrimidin-2-amine

• ChemBase编号: 561220
• 分子式: C16H21N7S
• 平均质量: 343.44984
• 单一同位素质量: 343.15791471
• SMILES: c1(c(nn(c1)C)C)c1nc(ncc1)NCCSCc1c(nc[nH]1)C
• Canonical SMILES: Cn1nc(c(c1)c1ccnc(n1)NCCSCc1[nH]cnc1C)C
• InChI: InChI=1S/C16H21N7S/c1-11-13(8-23(3)22-11)14-4-5-17-16(21-14)18-6-7-24-9-15-12(2)19-10-20-15/h4-5,8,10H,6-7,9H2,1-3H3,(H,19,20)(H,17,18,21)
• InChIKey: QNXDDCLTFDYORR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.124534
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.20243001
• LogD (pH = 7.4): 0.9342417
• Log P: 0.9836636
• 摩尔折射率: 110.4867 cm^3
• 极化性: 37.725018 Å^3
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.49
• LOG S: -2.98
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 7