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

• ChemBase编号: 728800
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: n12c(nc(cc1NCC1CN(C(=O)C1)C1CCCC1)C(C)C)cc(n2)C
• Canonical SMILES: O=C1CC(CN1C1CCCC1)CNc1cc(nc2n1nc(c2)C)C(C)C
• InChI: InChI=1S/C20H29N5O/c1-13(2)17-10-18(25-19(22-17)8-14(3)23-25)21-11-15-9-20(26)24(12-15)16-6-4-5-7-16/h8,10,13,15-16,21H,4-7,9,11-12H2,1-3H3
• InChIKey: PRDSKXBBRKNUCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-({[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}methyl)pyrrolidin-2-one
• IUPAC传统名: 1-cyclopentyl-4-[({5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]pyrrolidin-2-one
• 别名: 1-cyclopentyl-4-{[(5-isopropyl-2-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: 1
• LogD (pH = 5.5): 2.208126
• LogD (pH = 7.4): 2.208496
• Log P: 2.2085009
• 摩尔折射率: 113.2131 cm^3
• 极化性: 38.89843 Å^3
• 极化表面积: 62.53 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: 3
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.48
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 5