2-amino-6-(4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperazin-1-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 689446
• 分子式: C15H22N8O
• 平均质量: 330.38818
• 单一同位素质量: 330.19165736
• SMILES: n1c(cc(=O)[nH]c1N)N1CCN(Cc2nn3c(c2)CNCC3)CC1
• Canonical SMILES: O=c1cc(nc([nH]1)N)N1CCN(CC1)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C15H22N8O/c16-15-18-13(8-14(24)19-15)22-5-3-21(4-6-22)10-11-7-12-9-17-1-2-23(12)20-11/h7-8,17H,1-6,9-10H2,(H3,16,18,19,24)
• InChIKey: VHTRCACSUPFBBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperazin-1-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-amino-6-(4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperazin-1-yl)-3H-pyrimidin-4-one
• 别名: 2-amino-6-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-1-piperazinyl]-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.069866
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.8199425
• LogD (pH = 7.4): -1.5331774
• Log P: -1.2711107
• 摩尔折射率: 111.3542 cm^3
• 极化性: 34.020344 Å^3
• 极化表面积: 103.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.88
• LOG S: -1.31
• 极化表面积: 108.1 Å^2
• 可自由旋转的化学键: 3