5-({[1-(2-methoxyphenyl)ethyl](methyl)amino}methyl)pyrimidin-2-amine

• ChemBase编号: 355013
• 分子式: C15H20N4O
• 平均质量: 272.3455
• 单一同位素质量: 272.16371128
• SMILES: c1(C(N(Cc2cnc(nc2)N)C)C)c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(N(Cc1cnc(nc1)N)C)C
• InChI: InChI=1S/C15H20N4O/c1-11(13-6-4-5-7-14(13)20-3)19(2)10-12-8-17-15(16)18-9-12/h4-9,11H,10H2,1-3H3,(H2,16,17,18)
• InChIKey: MOAKPZGPVSQVFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[1-(2-methoxyphenyl)ethyl](methyl)amino}methyl)pyrimidin-2-amine
• IUPAC传统名: 5-({[1-(2-methoxyphenyl)ethyl](methyl)amino}methyl)pyrimidin-2-amine
• 别名: 5-{[[1-(2-methoxyphenyl)ethyl](methyl)amino]methyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.580503
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.07497695
• LogD (pH = 7.4): 1.5210727
• Log P: 1.8243692
• 摩尔折射率: 81.406 cm^3
• 极化性: 30.676826 Å^3
• 极化表面积: 64.27 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: 1
• Log P: 1.51
• LOG S: -1.47
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 5