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

• ChemBase编号: 373724
• 分子式: C20H31N7
• 平均质量: 369.50704
• 单一同位素质量: 369.26409403
• SMILES: c1(N2CC(c3n(ccn3)CCN(C)C)CCC2)c(N2CCCC2)nccn1
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)c1nccnc1N1CCCC1)C
• InChI: InChI=1S/C20H31N7/c1-24(2)14-15-26-13-9-23-18(26)17-6-5-12-27(16-17)20-19(21-7-8-22-20)25-10-3-4-11-25/h7-9,13,17H,3-6,10-12,14-16H2,1-2H3
• InChIKey: AYZUDRAJVIDKTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[2-(2-{1-[3-(pyrrolidin-1-yl)pyrazin-2-yl]piperidin-3-yl}-1H-imidazol-1-yl)ethyl]amine
• IUPAC传统名: dimethyl[2-(2-{1-[3-(pyrrolidin-1-yl)pyrazin-2-yl]piperidin-3-yl}imidazol-1-yl)ethyl]amine
• 别名: N,N-dimethyl-2-(2-{1-[3-(1-pyrrolidinyl)-2-pyrazinyl]-3-piperidinyl}-1H-imidazol-1-yl)ethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.7283137
• LogD (pH = 7.4): 0.43195817
• Log P: 2.0212262
• 摩尔折射率: 110.7229 cm^3
• 极化性: 41.07338 Å^3
• 极化表面积: 53.32 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: 4
• 质子供体: 0
• Log P: 1.35
• LOG S: -2.04
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 6