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

• ChemBase编号: 358100
• 分子式: C17H27N7O
• 平均质量: 345.44258
• 单一同位素质量: 345.22770852
• SMILES: n1c(N2CC(c3n(ccn3)CCN(C)C)CCC2)cc(nc1N)OC
• Canonical SMILES: COc1cc(nc(n1)N)N1CCCC(C1)c1nccn1CCN(C)C
• InChI: InChI=1S/C17H27N7O/c1-22(2)9-10-23-8-6-19-16(23)13-5-4-7-24(12-13)14-11-15(25-3)21-17(18)20-14/h6,8,11,13H,4-5,7,9-10,12H2,1-3H3,(H2,18,20,21)
• InChIKey: RVRHQVSAEFDALU-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-methoxypyrimidin-2-amine
• IUPAC传统名: 4-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)-6-methoxypyrimidin-2-amine
• 别名: 4-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}-1-piperidinyl)-6-methoxy-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.354694
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.3572347
• LogD (pH = 7.4): 0.0027200417
• Log P: 1.7114081
• 摩尔折射率: 100.841 cm^3
• 极化性: 36.968674 Å^3
• 极化表面积: 85.33 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: 1.26
• LOG S: -1.79
• 极化表面积: 85.33 Å^2
• 可自由旋转的化学键: 6