3-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2,5-dimethylpyrazine

• ChemBase编号: 684687
• 分子式: C18H25N5
• 平均质量: 311.4246
• 单一同位素质量: 311.21099583
• SMILES: n1(c(ncc1)C1CCN(c2nc(cnc2C)C)CC1)CC1CC1
• Canonical SMILES: Cc1cnc(c(n1)N1CCC(CC1)c1nccn1CC1CC1)C
• InChI: InChI=1S/C18H25N5/c1-13-11-20-14(2)17(21-13)22-8-5-16(6-9-22)18-19-7-10-23(18)12-15-3-4-15/h7,10-11,15-16H,3-6,8-9,12H2,1-2H3
• InChIKey: DBRVXIKYPGGAIT-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}-2,5-dimethylpyrazine
• IUPAC传统名: 3-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-2,5-dimethylpyrazine
• 别名: 3-{4-[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): 0.82641613
• LogD (pH = 7.4): 1.6447222
• Log P: 1.7816929
• 摩尔折射率: 91.6997 cm^3
• 极化性: 34.57023 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: 2.23
• LOG S: -3.38
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4