1-[2-(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol

• ChemBase编号: 361027
• 分子式: C20H31N7O
• 平均质量: 385.50644
• 单一同位素质量: 385.25900865
• SMILES: n1c(N2CCC(c3n(ccn3)CCN(C)C)CC2)nccc1N1CC(CC1)O
• Canonical SMILES: CN(CCn1ccnc1C1CCN(CC1)c1nccc(n1)N1CCC(C1)O)C
• InChI: InChI=1S/C20H31N7O/c1-24(2)13-14-25-12-8-21-19(25)16-4-9-26(10-5-16)20-22-7-3-18(23-20)27-11-6-17(28)15-27/h3,7-8,12,16-17,28H,4-6,9-11,13-15H2,1-2H3
• InChIKey: CSHXMAWXWUSRJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol
• IUPAC传统名: 1-[2-(4-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol
• 别名: 1-[2-(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.8299055
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.6196604
• LogD (pH = 7.4): -0.4045662
• Log P: 1.313784
• 摩尔折射率: 112.8054 cm^3
• 极化性: 41.700726 Å^3
• 极化表面积: 73.55 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: 1
• Log P: 0.63
• LOG S: -1.54
• 极化表面积: 73.55 Å^2
• 可自由旋转的化学键: 6