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

• ChemBase编号: 325115
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c12c(nc(cc2C)C)ncnc1N1CCN(CC1)CCN1CCOCC1
• Canonical SMILES: Cc1cc(C)c2c(n1)ncnc2N1CCN(CC1)CCN1CCOCC1
• InChI: InChI=1S/C19H28N6O/c1-15-13-16(2)22-18-17(15)19(21-14-20-18)25-7-5-23(6-8-25)3-4-24-9-11-26-12-10-24/h13-14H,3-12H2,1-2H3
• InChIKey: SZHUDRRMPGKREA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 105.7349 cm^3
• 极化性: 39.85224 Å^3
• 极化表面积: 57.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.8262632
• LogD (pH = 7.4): 0.9299363
• Log P: 1.5269513

Provided by Chembridge

• 极化表面积: 57.62 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 0
• Log P: 0.59
• LOG S: -1.29