3-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-N,N-dimethylpyrazin-2-amine

• ChemBase编号: 559905
• 分子式: C18H26N6
• 平均质量: 326.43924
• 单一同位素质量: 326.22189486
• SMILES: c1(n(CC2CC2)ccn1)C1CN(c2c(nccn2)N(C)C)CCC1
• Canonical SMILES: CN(c1nccnc1N1CCCC(C1)c1nccn1CC1CC1)C
• InChI: InChI=1S/C18H26N6/c1-22(2)17-18(20-8-7-19-17)23-10-3-4-15(13-23)16-21-9-11-24(16)12-14-5-6-14/h7-9,11,14-15H,3-6,10,12-13H2,1-2H3
• InChIKey: CBEISZNNGRDDFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-N,N-dimethylpyrazin-2-amine
• IUPAC传统名: 3-{3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-N,N-dimethylpyrazin-2-amine
• 别名: 3-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-N,N-dimethyl-2-pyrazinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.448958
• LogD (pH = 7.4): 2.2658093
• Log P: 2.3773615
• 摩尔折射率: 97.1048 cm^3
• 极化性: 35.86459 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.14
• LOG S: -3.41
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5