2-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)propan-1-ol

• ChemBase编号: 515926
• 分子式: C15H19N3O
• 平均质量: 257.33086
• 单一同位素质量: 257.15281224
• SMILES: c1(ncc(cn1)CNC(CO)C)c1cc(ccc1)C
• Canonical SMILES: OCC(NCc1cnc(nc1)c1cccc(c1)C)C
• InChI: InChI=1S/C15H19N3O/c1-11-4-3-5-14(6-11)15-17-8-13(9-18-15)7-16-12(2)10-19/h3-6,8-9,12,16,19H,7,10H2,1-2H3
• InChIKey: SEMIFCOHTLDWNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)propan-1-ol
• IUPAC传统名: 2-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)propan-1-ol
• 别名: 2-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)propan-1-ol

理论计算性质

JChem

• Acid pKa: 15.128802
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7203043
• LogD (pH = 7.4): 0.98981005
• Log P: 2.1404438
• 摩尔折射率: 87.1337 cm^3
• 极化性: 30.105614 Å^3
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.37
• LOG S: -1.24
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 5