5-{[3-ethyl-4-(propan-2-yl)piperazin-1-yl]methyl}-2-(methoxymethyl)pyrimidine

• ChemBase编号: 644188
• 分子式: C16H28N4O
• 平均质量: 292.41972
• 单一同位素质量: 292.22631154
• SMILES: N1(C(CN(Cc2cnc(nc2)COC)CC1)CC)C(C)C
• Canonical SMILES: COCc1ncc(cn1)CN1CCN(C(C1)CC)C(C)C
• InChI: InChI=1S/C16H28N4O/c1-5-15-11-19(6-7-20(15)13(2)3)10-14-8-17-16(12-21-4)18-9-14/h8-9,13,15H,5-7,10-12H2,1-4H3
• InChIKey: YOIQXFVINBDSSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-ethyl-4-(propan-2-yl)piperazin-1-yl]methyl}-2-(methoxymethyl)pyrimidine
• IUPAC传统名: 5-[(3-ethyl-4-isopropylpiperazin-1-yl)methyl]-2-(methoxymethyl)pyrimidine
• 别名: 5-[(3-ethyl-4-isopropyl-1-piperazinyl)methyl]-2-(methoxymethyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5132115
• LogD (pH = 7.4): 0.14622106
• Log P: 1.7484577
• 摩尔折射率: 86.5031 cm^3
• 极化性: 33.648453 Å^3
• 极化表面积: 41.49 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: 5
• 质子供体: 0
• Log P: 0.4
• LOG S: -0.67
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6