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

• ChemBase编号: 334908
• 分子式: C10H14N6S
• 平均质量: 250.32336
• 单一同位素质量: 250.10006548
• SMILES: n1c([nH]nc1C)SCCNc1nc(ccn1)C
• Canonical SMILES: Cc1ccnc(n1)NCCSc1[nH]nc(n1)C
• InChI: InChI=1S/C10H14N6S/c1-7-3-4-11-9(13-7)12-5-6-17-10-14-8(2)15-16-10/h3-4H,5-6H2,1-2H3,(H,11,12,13)(H,14,15,16)
• InChIKey: ZEFYZDVMIMWVPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.3576145
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4118439
• LogD (pH = 7.4): 1.3953662
• Log P: 1.4398036
• 摩尔折射率: 71.4639 cm^3
• 极化性: 25.505337 Å^3
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.85
• LOG S: -2.6
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 5