4-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-6-(propan-2-yloxy)pyrimidin-2-amine

• ChemBase编号: 792483
• 分子式: C19H31N7O
• 平均质量: 373.49574
• 单一同位素质量: 373.25900865
• SMILES: n1c(N2CC(c3n(ccn3)CCN(C)C)CCC2)cc(nc1N)OC(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)c1cc(OC(C)C)nc(n1)N)C
• InChI: InChI=1S/C19H31N7O/c1-14(2)27-17-12-16(22-19(20)23-17)26-8-5-6-15(13-26)18-21-7-9-25(18)11-10-24(3)4/h7,9,12,14-15H,5-6,8,10-11,13H2,1-4H3,(H2,20,22,23)
• InChIKey: UIDHEYGDGQSPQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-6-(propan-2-yloxy)pyrimidin-2-amine
• IUPAC传统名: 4-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)-6-isopropoxypyrimidin-2-amine
• 别名: 4-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-6-isopropoxypyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.345617
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.536607
• LogD (pH = 7.4): 0.7902207
• Log P: 2.484791
• 摩尔折射率: 110.0084 cm^3
• 极化性: 40.644875 Å^3
• 极化表面积: 85.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.14
• LOG S: -2.74
• 极化表面积: 85.33 Å^2
• 可自由旋转的化学键: 7