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

• ChemBase编号: 863713
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: c1(ncc(CN2CCN(CC2)CCOC)cn1)NCC1OCCC1
• Canonical SMILES: COCCN1CCN(CC1)Cc1cnc(nc1)NCC1CCCO1
• InChI: InChI=1S/C17H29N5O2/c1-23-10-8-21-4-6-22(7-5-21)14-15-11-18-17(19-12-15)20-13-16-3-2-9-24-16/h11-12,16H,2-10,13-14H2,1H3,(H,18,19,20)
• InChIKey: PGDYHNRUPREULJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(2-methoxyethyl)piperazin-1-yl]methyl}-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• IUPAC传统名: 5-{[4-(2-methoxyethyl)piperazin-1-yl]methyl}-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• 别名: 5-{[4-(2-methoxyethyl)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: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.971382
• LogD (pH = 7.4): -0.22829191
• Log P: 0.36142948
• 摩尔折射率: 96.7531 cm^3
• 极化性: 36.601425 Å^3
• 极化表面积: 62.75 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.33
• LOG S: 0.47
• 极化表面积: 62.75 Å^2
• 可自由旋转的化学键: 8