6-methyl-N4-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}pyrimidine-2,4-diamine

• ChemBase编号: 633987
• 分子式: C11H16N6S
• 平均质量: 264.34994
• 单一同位素质量: 264.11571554
• SMILES: n1c(nc(cc1NCCSc1n(ccn1)C)C)N
• Canonical SMILES: Cc1cc(NCCSc2nccn2C)nc(n1)N
• InChI: InChI=1S/C11H16N6S/c1-8-7-9(16-10(12)15-8)13-4-6-18-11-14-3-5-17(11)2/h3,5,7H,4,6H2,1-2H3,(H3,12,13,15,16)
• InChIKey: VBJYZEXRJMFXAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N4-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}pyrimidine-2,4-diamine
• IUPAC传统名: 6-methyl-N4-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}pyrimidine-2,4-diamine
• 别名: 6-methyl-N~4~-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}pyrimidine-2,4-diamine

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 17.047895
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.98201114
• LogD (pH = 7.4): 0.26152322
• Log P: 1.05791
• 摩尔折射率: 76.8434 cm^3
• 极化性: 27.512703 Å^3
• 极化表面积: 81.65 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: 1.98
• LOG S: -2.38
• 极化表面积: 81.65 Å^2