5-{[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]methyl}-N-(oxolan-2-ylmethyl)pyrimidin-2-amine

• ChemBase编号: 694771
• 分子式: C20H29N7O
• 平均质量: 383.49056
• 单一同位素质量: 383.24335858
• SMILES: c1(N2CCN(Cc3cnc(nc3)NCC3OCCC3)CC2)cc(ncn1)CC
• Canonical SMILES: CCc1ncnc(c1)N1CCN(CC1)Cc1cnc(nc1)NCC1CCCO1
• InChI: InChI=1S/C20H29N7O/c1-2-17-10-19(25-15-24-17)27-7-5-26(6-8-27)14-16-11-21-20(22-12-16)23-13-18-4-3-9-28-18/h10-12,15,18H,2-9,13-14H2,1H3,(H,21,22,23)
• InChIKey: KTTNXTWHFBRLQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]methyl}-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• IUPAC传统名: 5-{[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]methyl}-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• 别名: 5-{[4-(6-ethylpyrimidin-4-yl)piperazin-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): 0.45878676
• LogD (pH = 7.4): 1.7379917
• Log P: 1.8023784
• 摩尔折射率: 112.4043 cm^3
• 极化性: 41.40445 Å^3
• 极化表面积: 79.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.55
• LOG S: -1.46
• 极化表面积: 79.3 Å^2
• 可自由旋转的化学键: 7