4-[3-({5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}amino)propyl]piperazin-2-one

• ChemBase编号: 579376
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: c12c(c(cc(n1)C)C)c(ncn2)NCCCN1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)CCCNc1ncnc2c1c(C)cc(n2)C
• InChI: InChI=1S/C16H22N6O/c1-11-8-12(2)21-16-14(11)15(19-10-20-16)18-4-3-6-22-7-5-17-13(23)9-22/h8,10H,3-7,9H2,1-2H3,(H,17,23)(H,18,19,20,21)
• InChIKey: GYLYAELMVWGHED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-({5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}amino)propyl]piperazin-2-one
• IUPAC传统名: 4-[3-({5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}amino)propyl]piperazin-2-one
• 别名: 4-{3-[(5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl)amino]propyl}piperazin-2-one

理论计算性质

JChem

• Acid pKa: 14.001535
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.925606
• LogD (pH = 7.4): 0.003230467
• Log P: 0.04621796
• 摩尔折射率: 92.0754 cm^3
• 极化性: 34.048756 Å^3
• 极化表面积: 83.04 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: 5
• 质子供体: 2
• Log P: -0.6
• LOG S: -2.29
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 5