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

• ChemBase编号: 634419
• 分子式: C19H31N7
• 平均质量: 357.49634
• 单一同位素质量: 357.26409403
• SMILES: c1(C2CN(c3cc(ncn3)NC(C)C)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)c1ncnc(c1)NC(C)C)C
• InChI: InChI=1S/C19H31N7/c1-15(2)23-17-12-18(22-14-21-17)26-8-5-6-16(13-26)19-20-7-9-25(19)11-10-24(3)4/h7,9,12,14-16H,5-6,8,10-11,13H2,1-4H3,(H,21,22,23)
• InChIKey: AGCRVJIXDIUUHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.8968794
• LogD (pH = 7.4): 0.52287894
• Log P: 2.2653804
• 摩尔折射率: 109.0926 cm^3
• 极化性: 39.95418 Å^3
• 极化表面积: 62.11 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: 4
• 质子供体: 1
• Log P: 2.7
• LOG S: -3.1
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 7