N-ethyl-2-{4-[2-methyl-2-(morpholin-4-yl)propyl]piperazin-1-yl}pyrimidin-4-amine

• ChemBase编号: 852804
• 分子式: C18H32N6O
• 平均质量: 348.48628
• 单一同位素质量: 348.26375967
• SMILES: n1c(N2CCN(CC(N3CCOCC3)(C)C)CC2)nccc1NCC
• Canonical SMILES: CCNc1ccnc(n1)N1CCN(CC1)CC(N1CCOCC1)(C)C
• InChI: InChI=1S/C18H32N6O/c1-4-19-16-5-6-20-17(21-16)23-9-7-22(8-10-23)15-18(2,3)24-11-13-25-14-12-24/h5-6H,4,7-15H2,1-3H3,(H,19,20,21)
• InChIKey: UKKRLSQPPBPWES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-{4-[2-methyl-2-(morpholin-4-yl)propyl]piperazin-1-yl}pyrimidin-4-amine
• IUPAC传统名: N-ethyl-2-{4-[2-methyl-2-(morpholin-4-yl)propyl]piperazin-1-yl}pyrimidin-4-amine
• 别名: N-ethyl-2-[4-(2-methyl-2-morpholin-4-ylpropyl)piperazin-1-yl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.7041984
• LogD (pH = 7.4): 0.6643295
• Log P: 1.6050243
• 摩尔折射率: 104.5535 cm^3
• 极化性: 38.8836 Å^3
• 极化表面积: 56.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.17
• LOG S: -1.73
• 极化表面积: 56.76 Å^2
• 可自由旋转的化学键: 6