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

• ChemBase编号: 627859
• 分子式: C19H31N7
• 平均质量: 357.49634
• 单一同位素质量: 357.26409403
• SMILES: n1c(N2CC(c3n(ccn3)CCN(C)C)CCC2)nccc1N(CC)C
• Canonical SMILES: CCN(c1ccnc(n1)N1CCCC(C1)c1nccn1CCN(C)C)C
• InChI: InChI=1S/C19H31N7/c1-5-24(4)17-8-9-21-19(22-17)26-11-6-7-16(15-26)18-20-10-12-25(18)14-13-23(2)3/h8-10,12,16H,5-7,11,13-15H2,1-4H3
• InChIKey: ZVJNGFKUDPNWEZ-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)-N-ethyl-N-methylpyrimidin-4-amine
• IUPAC传统名: 2-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)-N-ethyl-N-methylpyrimidin-4-amine
• 别名: 2-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}-1-piperidinyl)-N-ethyl-N-methyl-4-pyrimidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.354301
• LogD (pH = 7.4): 0.8528799
• Log P: 2.5683997
• 摩尔折射率: 108.5411 cm^3
• 极化性: 39.95808 Å^3
• 极化表面积: 53.32 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: 0
• Log P: 2.86
• LOG S: -3.24
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 7