5-methyl-N-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]pyrimidin-2-amine

• ChemBase编号: 440661
• 分子式: C14H25N5
• 平均质量: 263.3818
• 单一同位素质量: 263.21099583
• SMILES: N1(C(CNc2ncc(cn2)C)(C)C)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(CNc1ncc(cn1)C)(C)C
• InChI: InChI=1S/C14H25N5/c1-12-9-15-13(16-10-12)17-11-14(2,3)19-7-5-18(4)6-8-19/h9-10H,5-8,11H2,1-4H3,(H,15,16,17)
• InChIKey: WEKBTYXIINBQPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]pyrimidin-2-amine
• IUPAC传统名: 5-methyl-N-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]pyrimidin-2-amine
• 别名: 5-methyl-N-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.667434
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4904044
• LogD (pH = 7.4): 0.27846876
• Log P: 1.2776368
• 摩尔折射率: 81.0295 cm^3
• 极化性: 30.34307 Å^3
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.86
• LOG S: -0.85
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 4