N4-[3-(1H-1,3-benzodiazol-2-yl)propyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine

• ChemBase编号: 688648
• 分子式: C19H26N8
• 平均质量: 366.46334
• 单一同位素质量: 366.22804287
• SMILES: n1c(N2CCN(CC2)C)cc(nc1N)NCCCc1nc2c([nH]1)cccc2
• Canonical SMILES: CN1CCN(CC1)c1cc(NCCCc2nc3c([nH]2)cccc3)nc(n1)N
• InChI: InChI=1S/C19H26N8/c1-26-9-11-27(12-10-26)18-13-17(24-19(20)25-18)21-8-4-7-16-22-14-5-2-3-6-15(14)23-16/h2-3,5-6,13H,4,7-12H2,1H3,(H,22,23)(H3,20,21,24,25)
• InChIKey: SIQMVTLHOUDUHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[3-(1H-1,3-benzodiazol-2-yl)propyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine
• IUPAC传统名: N4-[3-(1H-1,3-benzodiazol-2-yl)propyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine
• 别名: N~4~-[3-(1H-benzimidazol-2-yl)propyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 12.542925
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.596941
• LogD (pH = 7.4): 1.7152389
• Log P: 2.1260238
• 摩尔折射率: 110.9727 cm^3
• 极化性: 41.3119 Å^3
• 极化表面积: 98.99 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: 4
• 质子供体: 3
• Log P: 2.28
• LOG S: -2.81
• 极化表面积: 98.99 Å^2
• 可自由旋转的化学键: 6