1-methyl-2-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine

• ChemBase编号: 497342
• 分子式: C15H17N5
• 平均质量: 267.32898
• 单一同位素质量: 267.14839557
• SMILES: c1(c2n(nc1)cccn2)CN1C(c2n(ccc2)CC1)C
• Canonical SMILES: CC1N(CCn2c1ccc2)Cc1cnn2c1nccc2
• InChI: InChI=1S/C15H17N5/c1-12-14-4-2-6-18(14)8-9-19(12)11-13-10-17-20-7-3-5-16-15(13)20/h2-7,10,12H,8-9,11H2,1H3
• InChIKey: RRKWSJPWXSEPPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine
• IUPAC传统名: 1-methyl-2-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1H,3H,4H-pyrrolo[1,2-a]pyrazine
• 别名: 3-[(1-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)methyl]pyrazolo[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): 0.43802512
• LogD (pH = 7.4): 1.6834208
• Log P: 1.7874539
• 摩尔折射率: 88.9117 cm^3
• 极化性: 29.60511 Å^3
• 极化表面积: 38.36 Å^2
• 可自由旋转的化学键: 2
• 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: -2.04
• 极化表面积: 38.36 Å^2
• 可自由旋转的化学键: 2