3-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-N,N-dimethylpyrazin-2-amine

• ChemBase编号: 333410
• 分子式: C18H26N6
• 平均质量: 326.43924
• 单一同位素质量: 326.22189486
• SMILES: n1(c(ncc1)C1CCN(c2c(nccn2)N(C)C)CC1)CC1CC1
• Canonical SMILES: CN(c1nccnc1N1CCC(CC1)c1nccn1CC1CC1)C
• InChI: InChI=1S/C18H26N6/c1-22(2)17-18(20-8-7-19-17)23-10-5-15(6-11-23)16-21-9-12-24(16)13-14-3-4-14/h7-9,12,14-15H,3-6,10-11,13H2,1-2H3
• InChIKey: BUJCBZQFWLHOJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-N,N-dimethylpyrazin-2-amine
• IUPAC传统名: 3-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-N,N-dimethylpyrazin-2-amine
• 别名: 3-{4-[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): 1.2661757
• LogD (pH = 7.4): 2.0844834
• Log P: 2.221454
• 摩尔折射率: 97.2588 cm^3
• 极化性: 35.864994 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: 2.11
• LOG S: -3.38
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5