4-(morpholin-4-yl)-6-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}pyrimidin-2-amine

• ChemBase编号: 526644
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: n1c(cc(nc1N)N1CCN(CC1)C/C=C/c1ccccc1)N1CCOCC1
• Canonical SMILES: Nc1nc(cc(n1)N1CCOCC1)N1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C21H28N6O/c22-21-23-19(17-20(24-21)27-13-15-28-16-14-27)26-11-9-25(10-12-26)8-4-7-18-5-2-1-3-6-18/h1-7,17H,8-16H2,(H2,22,23,24)/b7-4+
• InChIKey: VEWVBJCMYLCLIT-QPJJXVBHSA-N

名称和登记号

名称

• IUPAC标准名: 4-(morpholin-4-yl)-6-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}pyrimidin-2-amine
• IUPAC传统名: 4-(morpholin-4-yl)-6-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}pyrimidin-2-amine
• 别名: 4-morpholin-4-yl-6-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.019974
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.61206275
• LogD (pH = 7.4): 3.0068605
• Log P: 3.2676063
• 摩尔折射率: 116.9087 cm^3
• 极化性: 42.393166 Å^3
• 极化表面积: 70.75 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: 2.56
• LOG S: -3.16
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 5