N-ethyl-2-(4-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}piperazin-1-yl)pyrimidin-4-amine

• ChemBase编号: 643136
• 分子式: C19H28N8
• 平均质量: 368.47922
• 单一同位素质量: 368.24369294
• SMILES: n1c(N2CCN(Cc3cnc(nc3)N3CCCC3)CC2)nccc1NCC
• Canonical SMILES: CCNc1ccnc(n1)N1CCN(CC1)Cc1cnc(nc1)N1CCCC1
• InChI: InChI=1S/C19H28N8/c1-2-20-17-5-6-21-19(24-17)27-11-9-25(10-12-27)15-16-13-22-18(23-14-16)26-7-3-4-8-26/h5-6,13-14H,2-4,7-12,15H2,1H3,(H,20,21,24)
• InChIKey: FMYZMPLSKFILBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-(4-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}piperazin-1-yl)pyrimidin-4-amine
• IUPAC传统名: N-ethyl-2-(4-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}piperazin-1-yl)pyrimidin-4-amine
• 别名: N-ethyl-2-{4-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]piperazin-1-yl}pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.44487175
• LogD (pH = 7.4): 2.0278027
• Log P: 2.1013186
• 摩尔折射率: 111.5954 cm^3
• 极化性: 40.084324 Å^3
• 极化表面积: 73.31 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: 2.03
• LOG S: -2.61
• 极化表面积: 73.31 Å^2
• 可自由旋转的化学键: 6