6-methyl-N4-[1-(2-phenylethyl)piperidin-4-yl]pyrimidine-2,4-diamine

• ChemBase编号: 624803
• 分子式: C18H25N5
• 平均质量: 311.4246
• 单一同位素质量: 311.21099583
• SMILES: n1c(nc(cc1NC1CCN(CC1)CCc1ccccc1)C)N
• Canonical SMILES: Cc1cc(NC2CCN(CC2)CCc2ccccc2)nc(n1)N
• InChI: InChI=1S/C18H25N5/c1-14-13-17(22-18(19)20-14)21-16-8-11-23(12-9-16)10-7-15-5-3-2-4-6-15/h2-6,13,16H,7-12H2,1H3,(H3,19,20,21,22)
• InChIKey: OEGOCGZGEOTSDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N4-[1-(2-phenylethyl)piperidin-4-yl]pyrimidine-2,4-diamine
• IUPAC传统名: 6-methyl-N4-[1-(2-phenylethyl)piperidin-4-yl]pyrimidine-2,4-diamine
• 别名: 6-methyl-N~4~-[1-(2-phenylethyl)piperidin-4-yl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.04418
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8339207
• LogD (pH = 7.4): -0.117616296
• Log P: 2.1381419
• 摩尔折射率: 97.2862 cm^3
• 极化性: 35.790863 Å^3
• 极化表面积: 67.07 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: 3
• 质子供体: 2
• Log P: 3.44
• LOG S: -2.62
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5