2-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-N,6-dimethylpyrimidin-4-amine

• ChemBase编号: 348136
• 分子式: C19H31N7
• 平均质量: 357.49634
• 单一同位素质量: 357.26409403
• SMILES: c1(nc(cc(n1)C)NC)N1CC(c2n(ccn2)CCCN(C)C)CCC1
• Canonical SMILES: CNc1cc(C)nc(n1)N1CCCC(C1)c1nccn1CCCN(C)C
• InChI: InChI=1S/C19H31N7/c1-15-13-17(20-2)23-19(22-15)26-10-5-7-16(14-26)18-21-8-12-25(18)11-6-9-24(3)4/h8,12-13,16H,5-7,9-11,14H2,1-4H3,(H,20,22,23)
• InChIKey: WWNVBGBBPRQUEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-N,6-dimethylpyrimidin-4-amine
• IUPAC传统名: 2-(3-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidin-1-yl)-N,6-dimethylpyrimidin-4-amine
• 别名: 2-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}-1-piperidinyl)-N,6-dimethyl-4-pyrimidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.35585
• LogD (pH = 7.4): -1.1102489
• Log P: 1.7676558
• 摩尔折射率: 109.0146 cm^3
• 极化性: 39.8808 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: 2.97
• LOG S: -3.33
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 7