2,5,6-trimethyl-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)pyrimidin-4-amine

• ChemBase编号: 698228
• 分子式: C14H21N5S
• 平均质量: 291.41504
• 单一同位素质量: 291.1517667
• SMILES: n1c(c(c(nc1C)C)C)NCCSCc1c(nc[nH]1)C
• Canonical SMILES: Cc1nc(NCCSCc2[nH]cnc2C)c(c(n1)C)C
• InChI: InChI=1S/C14H21N5S/c1-9-10(2)18-12(4)19-14(9)15-5-6-20-7-13-11(3)16-8-17-13/h8H,5-7H2,1-4H3,(H,16,17)(H,15,18,19)
• InChIKey: PURJAQZTBPTILZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5,6-trimethyl-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)pyrimidin-4-amine
• IUPAC传统名: 2,5,6-trimethyl-N-(2-{[(5-methyl-3H-imidazol-4-yl)methyl]sulfanyl}ethyl)pyrimidin-4-amine
• 别名: 2,5,6-trimethyl-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]thio}ethyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.155436
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6810041
• LogD (pH = 7.4): 1.3720582
• Log P: 1.5397311
• 摩尔折射率: 86.8522 cm^3
• 极化性: 31.728716 Å^3
• 极化表面积: 66.49 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: 3
• 质子供体: 2
• Log P: 2.16
• LOG S: -3.13
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 6