2-{[(2-methylphenyl)methyl]sulfanyl}-N4-[2-(pyrazin-2-yl)ethyl]pyrimidine-4,6-diamine

• ChemBase编号: 499452
• 分子式: C18H20N6S
• 平均质量: 352.4566
• 单一同位素质量: 352.14701567
• SMILES: n1c(nc(cc1NCCc1nccnc1)N)SCc1c(C)cccc1
• Canonical SMILES: Nc1cc(NCCc2cnccn2)nc(n1)SCc1ccccc1C
• InChI: InChI=1S/C18H20N6S/c1-13-4-2-3-5-14(13)12-25-18-23-16(19)10-17(24-18)22-7-6-15-11-20-8-9-21-15/h2-5,8-11H,6-7,12H2,1H3,(H3,19,22,23,24)
• InChIKey: NBNUIRMUVKYHGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-methylphenyl)methyl]sulfanyl}-N4-[2-(pyrazin-2-yl)ethyl]pyrimidine-4,6-diamine
• IUPAC传统名: 2-{[(2-methylphenyl)methyl]sulfanyl}-N4-[2-(pyrazin-2-yl)ethyl]pyrimidine-4,6-diamine
• 别名: 2-[(2-methylbenzyl)thio]-N-(2-pyrazin-2-ylethyl)pyrimidine-4,6-diamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1873229
• LogD (pH = 7.4): 2.515907
• Log P: 2.9312353
• 摩尔折射率: 105.1274 cm^3
• 极化性: 38.49302 Å^3
• 极化表面积: 89.61 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: 2.7
• LOG S: -4.08
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 7