5-{[4-(adamantan-1-yl)piperazin-1-yl]methyl}-2-(2-methoxyethyl)pyrimidine

• ChemBase编号: 417780
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: C12(N3CCN(Cc4cnc(nc4)CCOC)CC3)CC3CC(C2)CC(C1)C3
• Canonical SMILES: COCCc1ncc(cn1)CN1CCN(CC1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C22H34N4O/c1-27-7-2-21-23-14-20(15-24-21)16-25-3-5-26(6-4-25)22-11-17-8-18(12-22)10-19(9-17)13-22/h14-15,17-19H,2-13,16H2,1H3
• InChIKey: XHNQFZXHSWFVAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(adamantan-1-yl)piperazin-1-yl]methyl}-2-(2-methoxyethyl)pyrimidine
• IUPAC传统名: 5-{[4-(adamantan-1-yl)piperazin-1-yl]methyl}-2-(2-methoxyethyl)pyrimidine
• 别名: 5-{[4-(1-adamantyl)-1-piperazinyl]methyl}-2-(2-methoxyethyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3677639
• LogD (pH = 7.4): -0.16904657
• Log P: 2.1825917
• 摩尔折射率: 108.7091 cm^3
• 极化性: 42.43853 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: 1.55
• LOG S: -2.22
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6