6-({1,6-dimethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)-3-phenylpyrazolo[1,5-a]pyrimidine

• ChemBase编号: 857013
• 分子式: C22H23N5
• 平均质量: 357.45152
• 单一同位素质量: 357.19534576
• SMILES: c12c(cnn1cc(cn2)CN1C(c2n(c(cc2)C)CC1)C)c1ccccc1
• Canonical SMILES: Cc1ccc2n1CCN(C2C)Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C22H23N5/c1-16-8-9-21-17(2)25(10-11-26(16)21)14-18-12-23-22-20(13-24-27(22)15-18)19-6-4-3-5-7-19/h3-9,12-13,15,17H,10-11,14H2,1-2H3
• InChIKey: UHAXTKHQXXMNTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({1,6-dimethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)-3-phenylpyrazolo[1,5-a]pyrimidine
• IUPAC传统名: 6-({1,6-dimethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)-3-phenylpyrazolo[1,5-a]pyrimidine
• 别名: 6-[(1,6-dimethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)methyl]-3-phenylpyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2806544
• LogD (pH = 7.4): 3.5292706
• Log P: 3.6342406
• 摩尔折射率: 119.1976 cm^3
• 极化性: 42.377346 Å^3
• 极化表面积: 38.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.27
• LOG S: -3.59
• 极化表面积: 38.36 Å^2
• 可自由旋转的化学键: 3