N-ethyl-2-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}pyrimidin-4-amine

• ChemBase编号: 620476
• 分子式: C18H32N6
• 平均质量: 332.48688
• 单一同位素质量: 332.26884505
• SMILES: n1c(N2CCC(C(N3CCN(CC3)C)C)CC2)nccc1NCC
• Canonical SMILES: CCNc1ccnc(n1)N1CCC(CC1)C(N1CCN(CC1)C)C
• InChI: InChI=1S/C18H32N6/c1-4-19-17-5-8-20-18(21-17)24-9-6-16(7-10-24)15(2)23-13-11-22(3)12-14-23/h5,8,15-16H,4,6-7,9-14H2,1-3H3,(H,19,20,21)
• InChIKey: ORPJLUHIOPADQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}pyrimidin-4-amine
• IUPAC传统名: N-ethyl-2-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}pyrimidin-4-amine
• 别名: N-ethyl-2-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.4970348
• LogD (pH = 7.4): -0.1551504
• Log P: 2.0117104
• 摩尔折射率: 103.0908 cm^3
• 极化性: 38.192493 Å^3
• 极化表面积: 47.53 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: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -2.3
• 极化表面积: 47.53 Å^2
• 可自由旋转的化学键: 5