N4,6-dimethyl-N2-[1-(2-phenylethyl)piperidin-3-yl]pyrimidine-2,4-diamine

• ChemBase编号: 663630
• 分子式: C19H27N5
• 平均质量: 325.45118
• 单一同位素质量: 325.22664589
• SMILES: c1(nc(cc(n1)C)NC)NC1CN(CCc2ccccc2)CCC1
• Canonical SMILES: CNc1nc(NC2CCCN(C2)CCc2ccccc2)nc(c1)C
• InChI: InChI=1S/C19H27N5/c1-15-13-18(20-2)23-19(21-15)22-17-9-6-11-24(14-17)12-10-16-7-4-3-5-8-16/h3-5,7-8,13,17H,6,9-12,14H2,1-2H3,(H2,20,21,22,23)
• InChIKey: OAROLNUIMXEFDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4,6-dimethyl-N2-[1-(2-phenylethyl)piperidin-3-yl]pyrimidine-2,4-diamine
• IUPAC传统名: N4,6-dimethyl-N2-[1-(2-phenylethyl)piperidin-3-yl]pyrimidine-2,4-diamine
• 别名: N~4~,6-dimethyl-N~2~-[1-(2-phenylethyl)-3-piperidinyl]-2,4-pyrimidinediamine

理论计算性质

JChem

• Acid pKa: 15.019962
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3328351
• LogD (pH = 7.4): 1.4291466
• Log P: 2.8972487
• 摩尔折射率: 102.5588 cm^3
• 极化性: 37.634792 Å^3
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.65
• LOG S: -2.83
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 6