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

• ChemBase编号: 409014
• 分子式: C18H28N6
• 平均质量: 328.45512
• 单一同位素质量: 328.23754493
• SMILES: n12c(nc(cc1NCC1(N3CCN(CC3)C)CCCC1)C)ccn2
• Canonical SMILES: CN1CCN(CC1)C1(CCCC1)CNc1cc(C)nc2n1ncc2
• InChI: InChI=1S/C18H28N6/c1-15-13-17(24-16(21-15)5-8-20-24)19-14-18(6-3-4-7-18)23-11-9-22(2)10-12-23/h5,8,13,19H,3-4,6-7,9-12,14H2,1-2H3
• InChIKey: GZZSNAGNUOQRAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 1.57
• LOG S: -1.93
• 极化表面积: 48.7 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 108.1842 cm^3
• 极化性: 37.138218 Å^3
• 极化表面积: 48.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5694427
• LogD (pH = 7.4): 0.121710956
• Log P: 1.4906466