3-{4-[6-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl}propanamide

• ChemBase编号: 746858
• 分子式: C13H22N6O
• 平均质量: 278.35338
• 单一同位素质量: 278.18550935
• SMILES: c1(cc(ncn1)N(C)C)N1CCN(CCC(=O)N)CC1
• Canonical SMILES: CN(c1ncnc(c1)N1CCN(CC1)CCC(=O)N)C
• InChI: InChI=1S/C13H22N6O/c1-17(2)12-9-13(16-10-15-12)19-7-5-18(6-8-19)4-3-11(14)20/h9-10H,3-8H2,1-2H3,(H2,14,20)
• InChIKey: BFDJTWPFVSCKRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[6-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl}propanamide
• IUPAC传统名: 3-{4-[6-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl}propanamide
• 别名: 3-{4-[6-(dimethylamino)-4-pyrimidinyl]-1-piperazinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.777447
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.721367
• LogD (pH = 7.4): -0.27139995
• Log P: 0.20991124
• 摩尔折射率: 80.8628 cm^3
• 极化性: 29.408735 Å^3
• 极化表面积: 78.59 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: -0.26
• LOG S: -2.32
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 5