3-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2,5-dimethylpyrazine

• ChemBase编号: 553272
• 分子式: C18H25N5
• 平均质量: 311.4246
• 单一同位素质量: 311.21099583
• SMILES: c1(n(CC2CC2)ccn1)C1CN(c2nc(cnc2C)C)CCC1
• Canonical SMILES: Cc1cnc(c(n1)N1CCCC(C1)c1nccn1CC1CC1)C
• InChI: InChI=1S/C18H25N5/c1-13-10-20-14(2)17(21-13)22-8-3-4-16(12-22)18-19-7-9-23(18)11-15-5-6-15/h7,9-10,15-16H,3-6,8,11-12H2,1-2H3
• InChIKey: LUTZCWJYMDFDOR-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}-2,5-dimethylpyrazine
• IUPAC传统名: 3-{3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-2,5-dimethylpyrazine
• 别名: 3-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-2,5-dimethylpyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0091999
• LogD (pH = 7.4): 1.826047
• Log P: 1.9376004
• 摩尔折射率: 91.5457 cm^3
• 极化性: 34.56982 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.4
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4