{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}[3-(oxolan-3-yl)propyl]amine

• ChemBase编号: 530704
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: c1(ncc(cn1)CNCCCC1COCC1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CNCCCC1COCC1
• InChI: InChI=1S/C19H25N3O/c1-15-4-2-6-18(10-15)19-21-12-17(13-22-19)11-20-8-3-5-16-7-9-23-14-16/h2,4,6,10,12-13,16,20H,3,5,7-9,11,14H2,1H3
• InChIKey: SMAMFWNLPRAQTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.014634558
• LogD (pH = 7.4): 1.399963
• Log P: 3.1846478
• 摩尔折射率: 104.3171 cm^3
• 极化性: 36.82598 Å^3
• 极化表面积: 47.04 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: 1
• Log P: 2.53
• LOG S: -2.63
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 7