4-(propan-2-yl)-6-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}pyrimidin-2-amine

• ChemBase编号: 556112
• 分子式: C15H24N8
• 平均质量: 316.40466
• 单一同位素质量: 316.21239281
• SMILES: n1c(cc(nc1N)C(C)C)N1CCN(CCn2ncnc2)CC1
• Canonical SMILES: Nc1nc(cc(n1)C(C)C)N1CCN(CC1)CCn1ncnc1
• InChI: InChI=1S/C15H24N8/c1-12(2)13-9-14(20-15(16)19-13)22-6-3-21(4-7-22)5-8-23-11-17-10-18-23/h9-12H,3-8H2,1-2H3,(H2,16,19,20)
• InChIKey: ABJALLMWVBXTFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(propan-2-yl)-6-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}pyrimidin-2-amine
• IUPAC传统名: 4-isopropyl-6-{4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}pyrimidin-2-amine
• 别名: 4-isopropyl-6-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.96889
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.9570447
• LogD (pH = 7.4): 0.73735666
• Log P: 1.3671701
• 摩尔折射率: 104.1203 cm^3
• 极化性: 33.563553 Å^3
• 极化表面积: 88.99 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: 5
• 质子供体: 1
• Log P: 0.74
• LOG S: -0.96
• 极化表面积: 88.99 Å^2
• 可自由旋转的化学键: 5