N-benzyl-5-{[4-(oxan-4-yl)piperazin-1-yl]methyl}pyrimidin-2-amine

• ChemBase编号: 626874
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: N1(C2CCOCC2)CCN(Cc2cnc(nc2)NCc2ccccc2)CC1
• Canonical SMILES: O1CCC(CC1)N1CCN(CC1)Cc1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C21H29N5O/c1-2-4-18(5-3-1)14-22-21-23-15-19(16-24-21)17-25-8-10-26(11-9-25)20-6-12-27-13-7-20/h1-5,15-16,20H,6-14,17H2,(H,22,23,24)
• InChIKey: NCWYZXQPKQPZQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-5-{[4-(oxan-4-yl)piperazin-1-yl]methyl}pyrimidin-2-amine
• IUPAC传统名: N-benzyl-5-{[4-(oxan-4-yl)piperazin-1-yl]methyl}pyrimidin-2-amine
• 别名: N-benzyl-5-{[4-(tetrahydro-2H-pyran-4-yl)piperazin-1-yl]methyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.624554
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3704816
• LogD (pH = 7.4): 0.32604593
• Log P: 1.6754751
• 摩尔折射率: 110.543 cm^3
• 极化性: 41.816113 Å^3
• 极化表面积: 53.52 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: 1
• Log P: 2.55
• LOG S: -3.05
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 6