N-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 605934
• 分子式: C20H32N6
• 平均质量: 356.50828
• 单一同位素质量: 356.26884505
• SMILES: n12c(nc(cc1NCC1(N3CCN(CC3)C)CCCC1)C(C)C)ccn2
• Canonical SMILES: CN1CCN(CC1)C1(CCCC1)CNc1cc(nc2n1ncc2)C(C)C
• InChI: InChI=1S/C20H32N6/c1-16(2)17-14-19(26-18(23-17)6-9-22-26)21-15-20(7-4-5-8-20)25-12-10-24(3)11-13-25/h6,9,14,16,21H,4-5,7-8,10-13,15H2,1-3H3
• InChIKey: GUQSCSKPUJLYDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.32084978
• LogD (pH = 7.4): 1.3727463
• Log P: 2.7341688
• 摩尔折射率: 117.3856 cm^3
• 极化性: 40.823048 Å^3
• 极化表面积: 48.7 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: 4
• 质子供体: 1
• Log P: 2.45
• LOG S: -2.88
• 极化表面积: 48.7 Å^2
• 可自由旋转的化学键: 5