1-[2-(1-{5-methylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)ethyl]pyrrolidin-2-one

• ChemBase编号: 852066
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: n12c(cc(nc1ccn2)C)N1CCC(CCN2C(=O)CCC2)CC1
• Canonical SMILES: O=C1CCCN1CCC1CCN(CC1)c1cc(C)nc2n1ncc2
• InChI: InChI=1S/C18H25N5O/c1-14-13-17(23-16(20-14)4-8-19-23)21-10-5-15(6-11-21)7-12-22-9-2-3-18(22)24/h4,8,13,15H,2-3,5-7,9-12H2,1H3
• InChIKey: ZDKQSJVTDUKBKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1-{5-methylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)ethyl]pyrrolidin-2-one
• IUPAC传统名: 1-[2-(1-{5-methylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)ethyl]pyrrolidin-2-one
• 别名: 1-{2-[1-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-4-piperidinyl]ethyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2895477
• LogD (pH = 7.4): 1.2895962
• Log P: 1.2895968
• 摩尔折射率: 104.1606 cm^3
• 极化性: 35.29982 Å^3
• 极化表面积: 53.74 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: 1.38
• LOG S: -2.77
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 4