6-[4-(3-phenylpropyl)piperazin-1-yl]pyrimidine-2,4-diamine

• ChemBase编号: 328054
• 分子式: C17H24N6
• 平均质量: 312.41266
• 单一同位素质量: 312.2062448
• SMILES: n1c(N2CCN(CC2)CCCc2ccccc2)cc(nc1N)N
• Canonical SMILES: Nc1nc(N)nc(c1)N1CCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C17H24N6/c18-15-13-16(21-17(19)20-15)23-11-9-22(10-12-23)8-4-7-14-5-2-1-3-6-14/h1-3,5-6,13H,4,7-12H2,(H4,18,19,20,21)
• InChIKey: SRTCCOOPZPRSEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(3-phenylpropyl)piperazin-1-yl]pyrimidine-2,4-diamine
• IUPAC传统名: 6-[4-(3-phenylpropyl)piperazin-1-yl]pyrimidine-2,4-diamine
• 别名: 6-[4-(3-phenylpropyl)piperazin-1-yl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.078804
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2127048
• LogD (pH = 7.4): 1.7198433
• Log P: 2.672451
• 摩尔折射率: 97.1434 cm^3
• 极化性: 35.15663 Å^3
• 极化表面积: 84.3 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: 3
• 质子供体: 2
• Log P: 2.1
• LOG S: -2.26
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5