4-cyclobutyl-6-methyl-N-(oxan-4-ylmethyl)pyrimidin-2-amine

• ChemBase编号: 444879
• 分子式: C15H23N3O
• 平均质量: 261.36262
• 单一同位素质量: 261.18411237
• SMILES: c1(nc(cc(n1)C)C1CCC1)NCC1CCOCC1
• Canonical SMILES: Cc1nc(NCC2CCOCC2)nc(c1)C1CCC1
• InChI: InChI=1S/C15H23N3O/c1-11-9-14(13-3-2-4-13)18-15(17-11)16-10-12-5-7-19-8-6-12/h9,12-13H,2-8,10H2,1H3,(H,16,17,18)
• InChIKey: PDNSPRCIOFOGGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.035217
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0215523
• LogD (pH = 7.4): 2.1089523
• Log P: 2.1101916
• 摩尔折射率: 77.3388 cm^3
• 极化性: 29.01228 Å^3
• 极化表面积: 47.04 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: 2.5
• LOG S: -3.24
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 4