1-cyclopentyl-4-{[methyl({5-methylpyrazolo[1,5-a]pyrimidin-7-yl})amino]methyl}pyrrolidin-2-one

• ChemBase编号: 477495
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: n12c(cc(nc1ccn2)C)N(CC1CN(C(=O)C1)C1CCCC1)C
• Canonical SMILES: O=C1CC(CN1C1CCCC1)CN(c1cc(C)nc2n1ncc2)C
• InChI: InChI=1S/C18H25N5O/c1-13-9-17(23-16(20-13)7-8-19-23)21(2)11-14-10-18(24)22(12-14)15-5-3-4-6-15/h7-9,14-15H,3-6,10-12H2,1-2H3
• InChIKey: ZXGVBZHJSHSDOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4688236
• LogD (pH = 7.4): 1.4688736
• Log P: 1.4688743
• 摩尔折射率: 103.655 cm^3
• 极化性: 35.299892 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: 2.07
• LOG S: -3.35
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 4