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

• ChemBase编号: 557396
• 分子式: C16H25N7
• 平均质量: 315.4166
• 单一同位素质量: 315.21714384
• SMILES: c1(nc(ccn1)N)N1CC(c2n(ccn2)CCN(C)C)CCC1
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)c1nccc(n1)N)C
• InChI: InChI=1S/C16H25N7/c1-21(2)10-11-22-9-7-18-15(22)13-4-3-8-23(12-13)16-19-6-5-14(17)20-16/h5-7,9,13H,3-4,8,10-12H2,1-2H3,(H2,17,19,20)
• InChIKey: UBCWCKXXQVEKRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.7353148
• LogD (pH = 7.4): -0.50066984
• Log P: 1.2746218
• 摩尔折射率: 94.0643 cm^3
• 极化性: 34.437374 Å^3
• 极化表面积: 76.1 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: 1
• Log P: 1.5
• LOG S: -1.77
• 极化表面积: 76.1 Å^2
• 可自由旋转的化学键: 5