4-(5-chloro-2-methoxypyridin-4-yl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine

• ChemBase编号: 507900
• 分子式: C15H19ClN6O
• 平均质量: 334.80396
• 单一同位素质量: 334.13088694
• SMILES: n1c(cc(nc1N)c1c(cnc(c1)OC)Cl)N1CCN(CC1)C
• Canonical SMILES: COc1ncc(c(c1)c1nc(N)nc(c1)N1CCN(CC1)C)Cl
• InChI: InChI=1S/C15H19ClN6O/c1-21-3-5-22(6-4-21)13-8-12(19-15(17)20-13)10-7-14(23-2)18-9-11(10)16/h7-9H,3-6H2,1-2H3,(H2,17,19,20)
• InChIKey: NGGWCSUVKIFNNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-chloro-2-methoxypyridin-4-yl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
• IUPAC传统名: 4-(5-chloro-2-methoxypyridin-4-yl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
• 别名: 4-(5-chloro-2-methoxypyridin-4-yl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.667849
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.109642215
• LogD (pH = 7.4): 1.9200842
• Log P: 2.3054507
• 摩尔折射率: 92.3497 cm^3
• 极化性: 35.288963 Å^3
• 极化表面积: 80.4 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: 5
• 质子供体: 1
• Log P: 1.95
• LOG S: -2.3
• 极化表面积: 80.4 Å^2
• 可自由旋转的化学键: 3