N4-methyl-N2-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}pyrimidine-2,4-diamine

• ChemBase编号: 347862
• 分子式: C11H16N6S
• 平均质量: 264.34994
• 单一同位素质量: 264.11571554
• SMILES: c1(n(ccn1)C)SCCNc1nc(ccn1)NC
• Canonical SMILES: CNc1ccnc(n1)NCCSc1nccn1C
• InChI: InChI=1S/C11H16N6S/c1-12-9-3-4-13-10(16-9)14-6-8-18-11-15-5-7-17(11)2/h3-5,7H,6,8H2,1-2H3,(H2,12,13,14,16)
• InChIKey: HUAHDKMIEITGBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-methyl-N2-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}pyrimidine-2,4-diamine
• IUPAC传统名: N4-methyl-N2-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}pyrimidine-2,4-diamine
• 别名: N~4~-methyl-N~2~-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 15.62743
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.2480573
• LogD (pH = 7.4): 1.0006372
• Log P: 1.228244
• 摩尔折射率: 77.7453 cm^3
• 极化性: 27.588526 Å^3
• 极化表面积: 67.66 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: 2.15
• LOG S: -2.96
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 6