3-[4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carbonyl]-N-methylpyridin-2-amine

• ChemBase编号: 845161
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: c1(N2CCN(C(=O)c3c(nccc3)NC)CC2)nc(cc(n1)C)C
• Canonical SMILES: CNc1ncccc1C(=O)N1CCN(CC1)c1nc(C)cc(n1)C
• InChI: InChI=1S/C17H22N6O/c1-12-11-13(2)21-17(20-12)23-9-7-22(8-10-23)16(24)14-5-4-6-19-15(14)18-3/h4-6,11H,7-10H2,1-3H3,(H,18,19)
• InChIKey: MWPGOLRHBFZQHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carbonyl]-N-methylpyridin-2-amine
• IUPAC传统名: 3-[4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carbonyl]-N-methylpyridin-2-amine
• 别名: 3-{[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]carbonyl}-N-methylpyridin-2-amine

理论计算性质

JChem

• Acid pKa: 19.860607
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1987435
• LogD (pH = 7.4): 1.5218521
• Log P: 1.5270573
• 摩尔折射率: 95.6221 cm^3
• 极化性: 34.37144 Å^3
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.54
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 3