3-[5-(4-methoxypyrimidin-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 474401
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c12n(nc(c1)CCC(=O)N1CCCC1)CCN(c1nc(ccn1)OC)C2
• Canonical SMILES: COc1ccnc(n1)N1CCn2c(C1)cc(n2)CCC(=O)N1CCCC1
• InChI: InChI=1S/C18H24N6O2/c1-26-16-6-7-19-18(20-16)23-10-11-24-15(13-23)12-14(21-24)4-5-17(25)22-8-2-3-9-22/h6-7,12H,2-5,8-11,13H2,1H3
• InChIKey: JNOVNEBIQSMTCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(4-methoxypyrimidin-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-[5-(4-methoxypyrimidin-2-yl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 5-(4-methoxy-2-pyrimidinyl)-2-[3-oxo-3-(1-pyrrolidinyl)propyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1343077
• LogD (pH = 7.4): 1.17604
• Log P: 1.1766008
• 摩尔折射率: 109.9395 cm^3
• 极化性: 36.7237 Å^3
• 极化表面积: 76.38 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: 5
• 质子供体: 0
• Log P: 1.6
• LOG S: -3.17
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5