4-(4-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}piperazine-1-carbonyl)morpholine

• ChemBase编号: 571831
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c12c(nc(cc2C)C)ncnc1N1CCN(C(=O)N2CCOCC2)CC1
• Canonical SMILES: O=C(N1CCOCC1)N1CCN(CC1)c1ncnc2c1c(C)cc(n2)C
• InChI: InChI=1S/C18H24N6O2/c1-13-11-14(2)21-16-15(13)17(20-12-19-16)22-3-5-23(6-4-22)18(25)24-7-9-26-10-8-24/h11-12H,3-10H2,1-2H3
• InChIKey: CRMYINGCYSPWNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}piperazine-1-carbonyl)morpholine
• IUPAC传统名: 4-(4-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}piperazine-1-carbonyl)morpholine
• 别名: 5,7-dimethyl-4-[4-(morpholin-4-ylcarbonyl)piperazin-1-yl]pyrido[2,3-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.8409272
• LogD (pH = 7.4): 0.84890497
• Log P: 0.84900767
• 摩尔折射率: 100.4571 cm^3
• 极化性: 37.325947 Å^3
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.13
• LOG S: -3.0
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 1