N-[(4-phenyloxan-4-yl)methyl]-6-(piperidin-3-yl)pyrimidin-4-amine

• ChemBase编号: 388420
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1c(ncnc1NCC1(c2ccccc2)CCOCC1)C1CNCCC1
• Canonical SMILES: C1CCC(CN1)c1ncnc(c1)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C21H28N4O/c1-2-6-18(7-3-1)21(8-11-26-12-9-21)15-23-20-13-19(24-16-25-20)17-5-4-10-22-14-17/h1-3,6-7,13,16-17,22H,4-5,8-12,14-15H2,(H,23,24,25)
• InChIKey: AXLXOGSLKQXSCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-phenyloxan-4-yl)methyl]-6-(piperidin-3-yl)pyrimidin-4-amine
• IUPAC传统名: N-[(4-phenyloxan-4-yl)methyl]-6-(piperidin-3-yl)pyrimidin-4-amine
• 别名: N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]-6-piperidin-3-ylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7677743
• LogD (pH = 7.4): 0.21174634
• Log P: 2.4414184
• 摩尔折射率: 105.8853 cm^3
• 极化性: 40.132397 Å^3
• 极化表面积: 59.07 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: 2
• Log P: 2.87
• LOG S: -3.21
• 极化表面积: 59.07 Å^2
• 可自由旋转的化学键: 5