6-(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)pyrimidine-2,4-diamine

• ChemBase编号: 772732
• 分子式: C16H26N8
• 平均质量: 330.43124
• 单一同位素质量: 330.22804287
• SMILES: n1c(N2CCC(c3n(ccn3)CCN(C)C)CC2)cc(nc1N)N
• Canonical SMILES: CN(CCn1ccnc1C1CCN(CC1)c1cc(N)nc(n1)N)C
• InChI: InChI=1S/C16H26N8/c1-22(2)9-10-24-8-5-19-15(24)12-3-6-23(7-4-12)14-11-13(17)20-16(18)21-14/h5,8,11-12H,3-4,6-7,9-10H2,1-2H3,(H4,17,18,20,21)
• InChIKey: CFCUPINMXSQQJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)pyrimidine-2,4-diamine
• IUPAC传统名: 6-(4-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)pyrimidine-2,4-diamine
• 别名: 6-(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.082485
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.370929
• LogD (pH = 7.4): -0.9004505
• Log P: 0.88424593
• 摩尔折射率: 99.2322 cm^3
• 极化性: 35.58007 Å^3
• 极化表面积: 102.12 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: 4
• 质子供体: 2
• Log P: 0.01
• LOG S: -1.92
• 极化表面积: 102.12 Å^2
• 可自由旋转的化学键: 5