4-(2,6-dimethylpyridin-3-yl)-N-[2-(4-methylpiperazin-1-yl)propyl]pyrimidin-2-amine

• ChemBase编号: 455238
• 分子式: C19H28N6
• 平均质量: 340.46582
• 单一同位素质量: 340.23754493
• SMILES: n1c(c2c(nc(cc2)C)C)ccnc1NCC(N1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)C(CNc1nccc(n1)c1ccc(nc1C)C)C
• InChI: InChI=1S/C19H28N6/c1-14-5-6-17(16(3)22-14)18-7-8-20-19(23-18)21-13-15(2)25-11-9-24(4)10-12-25/h5-8,15H,9-13H2,1-4H3,(H,20,21,23)
• InChIKey: XNNIAQWGYMYSCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,6-dimethylpyridin-3-yl)-N-[2-(4-methylpiperazin-1-yl)propyl]pyrimidin-2-amine
• IUPAC传统名: 4-(2,6-dimethylpyridin-3-yl)-N-[2-(4-methylpiperazin-1-yl)propyl]pyrimidin-2-amine
• 别名: 4-(2,6-dimethylpyridin-3-yl)-N-[2-(4-methylpiperazin-1-yl)propyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.04314
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6480263
• LogD (pH = 7.4): 0.5966952
• Log P: 1.5617824
• 摩尔折射率: 103.1404 cm^3
• 极化性: 40.349712 Å^3
• 极化表面积: 57.18 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: 5
• 质子供体: 1
• Log P: 1.43
• LOG S: -1.9
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 5