4-[4-(methylamino)pyrimidin-2-yl]-1-(2-phenylethyl)piperazin-2-one

• ChemBase编号: 782850
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: c1(nc(ccn1)NC)N1CC(=O)N(CC1)CCc1ccccc1
• Canonical SMILES: CNc1ccnc(n1)N1CCN(C(=O)C1)CCc1ccccc1
• InChI: InChI=1S/C17H21N5O/c1-18-15-7-9-19-17(20-15)22-12-11-21(16(23)13-22)10-8-14-5-3-2-4-6-14/h2-7,9H,8,10-13H2,1H3,(H,18,19,20)
• InChIKey: VKAJXBHGCJGOHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(methylamino)pyrimidin-2-yl]-1-(2-phenylethyl)piperazin-2-one
• IUPAC传统名: 4-[4-(methylamino)pyrimidin-2-yl]-1-(2-phenylethyl)piperazin-2-one
• 别名: 4-[4-(methylamino)pyrimidin-2-yl]-1-(2-phenylethyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 18.45273
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.68268794
• LogD (pH = 7.4): 1.7341577
• Log P: 1.8638031
• 摩尔折射率: 92.703 cm^3
• 极化性: 33.77852 Å^3
• 极化表面积: 61.36 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: 3
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.65
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5