{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}[3-(morpholin-4-yl)propyl]amine

• ChemBase编号: 347715
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(ncc(cn1)CNCCCN1CCOCC1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CNCCCN1CCOCC1
• InChI: InChI=1S/C19H26N4O/c1-16-4-2-5-18(12-16)19-21-14-17(15-22-19)13-20-6-3-7-23-8-10-24-11-9-23/h2,4-5,12,14-15,20H,3,6-11,13H2,1H3
• InChIKey: BTYRYYHFRHBXBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(3-methylphenyl)pyrimidin-5-yl]methyl}[3-(morpholin-4-yl)propyl]amine
• IUPAC传统名: {[2-(3-methylphenyl)pyrimidin-5-yl]methyl}[3-(morpholin-4-yl)propyl]amine
• 别名: N-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-3-morpholin-4-ylpropan-1-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6448692
• LogD (pH = 7.4): 0.44171873
• Log P: 2.2032256
• 摩尔折射率: 108.3816 cm^3
• 极化性: 38.34817 Å^3
• 极化表面积: 50.28 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: 5
• 质子供体: 1
• Log P: 2.24
• LOG S: -2.48
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 7