[(2-cyclohexylpyrimidin-5-yl)methyl](methyl)[3-(oxolan-2-yl)propyl]amine

• ChemBase编号: 498004
• 分子式: C19H31N3O
• 平均质量: 317.46894
• 单一同位素质量: 317.24671263
• SMILES: c1(ncc(cn1)CN(CCCC1OCCC1)C)C1CCCCC1
• Canonical SMILES: CN(Cc1cnc(nc1)C1CCCCC1)CCCC1CCCO1
• InChI: InChI=1S/C19H31N3O/c1-22(11-5-9-18-10-6-12-23-18)15-16-13-20-19(21-14-16)17-7-3-2-4-8-17/h13-14,17-18H,2-12,15H2,1H3
• InChIKey: DNMXYKFFWZMQDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-cyclohexylpyrimidin-5-yl)methyl](methyl)[3-(oxolan-2-yl)propyl]amine
• IUPAC传统名: [(2-cyclohexylpyrimidin-5-yl)methyl](methyl)[3-(oxolan-2-yl)propyl]amine
• 别名: N-[(2-cyclohexylpyrimidin-5-yl)methyl]-N-methyl-3-(tetrahydrofuran-2-yl)propan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4749838
• LogD (pH = 7.4): 2.2607236
• Log P: 3.3279355
• 摩尔折射率: 94.8563 cm^3
• 极化性: 36.846504 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.53
• LOG S: -2.67
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 7