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

• ChemBase编号: 363768
• 分子式: C18H25N9
• 平均质量: 367.4514
• 单一同位素质量: 367.22329185
• SMILES: n1nc2c(n1CCCNc1nc(nc(N3CCN(CC3)C)c1)N)cccc2
• Canonical SMILES: CN1CCN(CC1)c1cc(NCCCn2nnc3c2cccc3)nc(n1)N
• InChI: InChI=1S/C18H25N9/c1-25-9-11-26(12-10-25)17-13-16(21-18(19)22-17)20-7-4-8-27-15-6-3-2-5-14(15)23-24-27/h2-3,5-6,13H,4,7-12H2,1H3,(H3,19,20,21,22)
• InChIKey: RSWVLSWHOZHNCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.052717
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.2094864
• LogD (pH = 7.4): 1.4429425
• Log P: 1.8298452
• 摩尔折射率: 120.8387 cm^3
• 极化性: 40.433414 Å^3
• 极化表面积: 101.02 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: 5
• 质子供体: 2
• Log P: 1.99
• LOG S: -2.57
• 极化表面积: 101.02 Å^2
• 可自由旋转的化学键: 6