2-N-(1H-1,3-benzodiazol-5-yl)-4-N-(3-cyclopropyl-1H-pyrazol-5-yl)pyrimidine-2,4-diamine

• ChemBase编号: 5032
• 分子式: C17H16N8
• 平均质量: 332.36254
• 单一同位素质量: 332.14979255
• SMILES: n1c(nccc1Nc1[nH]nc(c1)C1CC1)Nc1cc2nc[nH]c2cc1
• Canonical SMILES: c1cc(nc(n1)Nc1ccc2c(c1)nc[nH]2)Nc1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C17H16N8/c1-2-10(1)13-8-16(25-24-13)22-15-5-6-18-17(23-15)21-11-3-4-12-14(7-11)20-9-19-12/h3-10H,1-2H2,(H,19,20)(H3,18,21,22,23,24,25)
• InChIKey: WJNBSTLIALIIEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-N-(1H-1,3-benzodiazol-5-yl)-4-N-(3-cyclopropyl-1H-pyrazol-5-yl)pyrimidine-2,4-diamine
• IUPAC传统名: 2-N-(1H-1,3-benzodiazol-5-yl)-4-N-(5-cyclopropyl-2H-pyrazol-3-yl)pyrimidine-2,4-diamine
• 别名: N~2~-1H-benzimidazol-5-yl-N~4~-(3-cyclopropyl-1H-pyrazol-5-yl)pyrimidine-2,4-diamine

登记号

• PubChem SID: 160968464; 99443853
• PubChem CID: 42627755

理论计算性质

JChem

• Acid pKa: 12.377362
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 1.9337465
• LogD (pH = 7.4): 2.725869
• Log P: 2.79373
• 摩尔折射率: 93.7961 cm^3
• 极化性: 35.82426 Å^3
• 极化表面积: 107.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.43
• LOG S: -4.19
• 溶解度: 2.13e-02 g/l

详细说明

DrugBank - DB07382

Drug information: experimental