5-methyl-N-{2-[methyl(2-phenylethyl)amino]ethyl}pyrimidin-2-amine

• ChemBase编号: 379253
• 分子式: C16H22N4
• 平均质量: 270.37268
• 单一同位素质量: 270.18444672
• SMILES: c1(ncc(cn1)C)NCCN(CCc1ccccc1)C
• Canonical SMILES: CN(CCc1ccccc1)CCNc1ncc(cn1)C
• InChI: InChI=1S/C16H22N4/c1-14-12-18-16(19-13-14)17-9-11-20(2)10-8-15-6-4-3-5-7-15/h3-7,12-13H,8-11H2,1-2H3,(H,17,18,19)
• InChIKey: OWYZXQOVCPIAQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{2-[methyl(2-phenylethyl)amino]ethyl}pyrimidin-2-amine
• IUPAC传统名: 5-methyl-N-{2-[methyl(2-phenylethyl)amino]ethyl}pyrimidin-2-amine
• 别名: N-methyl-N'-(5-methylpyrimidin-2-yl)-N-(2-phenylethyl)ethane-1,2-diamine

理论计算性质

JChem

• Acid pKa: 15.93472
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.39069045
• LogD (pH = 7.4): 1.2541564
• Log P: 2.7464998
• 摩尔折射率: 85.29 cm^3
• 极化性: 31.712477 Å^3
• 极化表面积: 41.05 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: 3
• 质子供体: 1
• Log P: 2.91
• LOG S: -2.65
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 7