4-cyclopentyl-N-{[4-(dimethylamino)oxan-4-yl]methyl}pyrimidin-2-amine

• ChemBase编号: 343624
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: n1c(nccc1C1CCCC1)NCC1(N(C)C)CCOCC1
• Canonical SMILES: CN(C1(CCOCC1)CNc1nccc(n1)C1CCCC1)C
• InChI: InChI=1S/C17H28N4O/c1-21(2)17(8-11-22-12-9-17)13-19-16-18-10-7-15(20-16)14-5-3-4-6-14/h7,10,14H,3-6,8-9,11-13H2,1-2H3,(H,18,19,20)
• InChIKey: QZBDSDHHHZDHBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.101738
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4210086
• LogD (pH = 7.4): 0.009345337
• Log P: 1.9052026
• 摩尔折射率: 90.439 cm^3
• 极化性: 34.29982 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.46
• LOG S: -2.51
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 5