6-methyl-N-(oxan-4-ylmethyl)-2-(piperidin-1-yl)pyrimidin-4-amine

• ChemBase编号: 508761
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: c1(nc(cc(n1)C)NCC1CCOCC1)N1CCCCC1
• Canonical SMILES: Cc1cc(NCC2CCOCC2)nc(n1)N1CCCCC1
• InChI: InChI=1S/C16H26N4O/c1-13-11-15(17-12-14-5-9-21-10-6-14)19-16(18-13)20-7-3-2-4-8-20/h11,14H,2-10,12H2,1H3,(H,17,18,19)
• InChIKey: KBSVNDLGHRSWHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-(oxan-4-ylmethyl)-2-(piperidin-1-yl)pyrimidin-4-amine
• IUPAC传统名: 6-methyl-N-(oxan-4-ylmethyl)-2-(piperidin-1-yl)pyrimidin-4-amine
• 别名: 6-methyl-2-piperidin-1-yl-N-(tetrahydro-2H-pyran-4-ylmethyl)pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.53374696
• LogD (pH = 7.4): 1.796913
• Log P: 2.3073242
• 摩尔折射率: 87.6312 cm^3
• 极化性: 32.069748 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.35
• LOG S: -4.18
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 4