N-(oxolan-2-ylmethyl)-5-{[4-(pyrazin-2-yl)piperazin-1-yl]methyl}pyrimidin-2-amine

• ChemBase编号: 550346
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: N1(c2nccnc2)CCN(Cc2cnc(nc2)NCC2OCCC2)CC1
• Canonical SMILES: C1COC(C1)CNc1ncc(cn1)CN1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C18H25N7O/c1-2-16(26-9-1)12-23-18-21-10-15(11-22-18)14-24-5-7-25(8-6-24)17-13-19-3-4-20-17/h3-4,10-11,13,16H,1-2,5-9,12,14H2,(H,21,22,23)
• InChIKey: PFZNZDBDXKKJMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-5-{[4-(pyrazin-2-yl)piperazin-1-yl]methyl}pyrimidin-2-amine
• IUPAC传统名: N-(oxolan-2-ylmethyl)-5-{[4-(pyrazin-2-yl)piperazin-1-yl]methyl}pyrimidin-2-amine
• 别名: 5-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-N-(tetrahydrofuran-2-ylmethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.629157
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.55656374
• LogD (pH = 7.4): 0.41014817
• Log P: 0.45863786
• 摩尔折射率: 102.2078 cm^3
• 极化性: 37.806404 Å^3
• 极化表面积: 79.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.19
• LOG S: -1.93
• 极化表面积: 79.3 Å^2
• 可自由旋转的化学键: 6