dimethyl[3-(2-{1-[3-(pyrrolidin-1-yl)pyrazin-2-yl]piperidin-3-yl}-1H-imidazol-1-yl)propyl]amine

• ChemBase编号: 590067
• 分子式: C21H33N7
• 平均质量: 383.53362
• 单一同位素质量: 383.27974409
• SMILES: c1(N2CC(c3n(ccn3)CCCN(C)C)CCC2)c(N2CCCC2)nccn1
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)c1nccnc1N1CCCC1)C
• InChI: InChI=1S/C21H33N7/c1-25(2)11-6-15-27-16-10-24-19(27)18-7-5-14-28(17-18)21-20(22-8-9-23-21)26-12-3-4-13-26/h8-10,16,18H,3-7,11-15,17H2,1-2H3
• InChIKey: HSYQQMUAWVBRSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[3-(2-{1-[3-(pyrrolidin-1-yl)pyrazin-2-yl]piperidin-3-yl}-1H-imidazol-1-yl)propyl]amine
• IUPAC传统名: dimethyl[3-(2-{1-[3-(pyrrolidin-1-yl)pyrazin-2-yl]piperidin-3-yl}imidazol-1-yl)propyl]amine
• 别名: N,N-dimethyl-3-{2-[1-(3-pyrrolidin-1-ylpyrazin-2-yl)piperidin-3-yl]-1H-imidazol-1-yl}propan-1-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.2633636
• LogD (pH = 7.4): -0.27166826
• Log P: 2.0811858
• 摩尔折射率: 115.5883 cm^3
• 极化性: 42.91476 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: 1.56
• LOG S: -2.32
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 7