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

• ChemBase编号: 363424
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(ncc(cn1)CNCC(N1CCOCC1)CC)c1cc(ccc1)C
• Canonical SMILES: CCC(N1CCOCC1)CNCc1cnc(nc1)c1cccc(c1)C
• InChI: InChI=1S/C20H28N4O/c1-3-19(24-7-9-25-10-8-24)15-21-12-17-13-22-20(23-14-17)18-6-4-5-16(2)11-18/h4-6,11,13-14,19,21H,3,7-10,12,15H2,1-2H3
• InChIKey: UUYFQOHFDLBMCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.13162811
• LogD (pH = 7.4): 1.5566636
• Log P: 3.0338738
• 摩尔折射率: 112.459 cm^3
• 极化性: 40.193775 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: 2.86
• LOG S: -3.12
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 7