[(2-cyclohexylpyrimidin-5-yl)methyl](oxolan-2-ylmethyl)propylamine

• ChemBase编号: 674344
• 分子式: C19H31N3O
• 平均质量: 317.46894
• 单一同位素质量: 317.24671263
• SMILES: c1(ncc(cn1)CN(CC1OCCC1)CCC)C1CCCCC1
• Canonical SMILES: CCCN(Cc1cnc(nc1)C1CCCCC1)CC1CCCO1
• InChI: InChI=1S/C19H31N3O/c1-2-10-22(15-18-9-6-11-23-18)14-16-12-20-19(21-13-16)17-7-4-3-5-8-17/h12-13,17-18H,2-11,14-15H2,1H3
• InChIKey: LDVRUQYKSXPURL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9592898
• LogD (pH = 7.4): 2.7501593
• Log P: 3.6223295
• 摩尔折射率: 94.6189 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: 2.89
• LOG S: -2.98
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 7