6-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-(morpholin-4-yl)pyrimidin-4-amine

• ChemBase编号: 665767
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: c1(nc(N2CCN(c3cc(nc(c3)C)C)CC2)cc(n1)N)N1CCOCC1
• Canonical SMILES: Nc1cc(nc(n1)N1CCOCC1)N1CCN(CC1)c1cc(C)nc(c1)C
• InChI: InChI=1S/C19H27N7O/c1-14-11-16(12-15(2)21-14)24-3-5-25(6-4-24)18-13-17(20)22-19(23-18)26-7-9-27-10-8-26/h11-13H,3-10H2,1-2H3,(H2,20,22,23)
• InChIKey: CYPTUTKMGXTOHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-(morpholin-4-yl)pyrimidin-4-amine
• IUPAC传统名: 6-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-(morpholin-4-yl)pyrimidin-4-amine
• 别名: 6-[4-(2,6-dimethyl-4-pyridinyl)-1-piperazinyl]-2-(4-morpholinyl)-4-pyrimidinamine

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 2.47
• LOG S: -4.0
• 极化表面积: 83.64 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4

JChem

• LogD (pH = 5.5): -1.2197044
• LogD (pH = 7.4): 0.17539711
• Log P: 1.8694055
• 摩尔折射率: 109.5021 cm^3
• 极化性: 39.29281 Å^3
• 极化表面积: 83.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 8
• 质子供体: 1