1-cyclopentanecarbonyl-N-[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-4-amine

• ChemBase编号: 548680
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: n12c(nc(cc1NC1CCN(C(=O)C3CCCC3)CC1)C(C)C)cc(n2)C
• Canonical SMILES: O=C(N1CCC(CC1)Nc1cc(nc2n1nc(c2)C)C(C)C)C1CCCC1
• InChI: InChI=1S/C21H31N5O/c1-14(2)18-13-20(26-19(23-18)12-15(3)24-26)22-17-8-10-25(11-9-17)21(27)16-6-4-5-7-16/h12-14,16-17,22H,4-11H2,1-3H3
• InChIKey: KQHIHEIAZRATQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentanecarbonyl-N-[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-4-amine
• IUPAC传统名: 1-cyclopentanecarbonyl-N-{5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-amine
• 别名: N-[1-(cyclopentylcarbonyl)-4-piperidinyl]-5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.643565
• LogD (pH = 7.4): 2.6439335
• Log P: 2.6439383
• 摩尔折射率: 117.9286 cm^3
• 极化性: 40.738304 Å^3
• 极化表面积: 62.53 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: 1
• Log P: 3.75
• LOG S: -5.1
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 4