2-phenyl-4-{5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}morpholine

• ChemBase编号: 722408
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: c1(N2CC(OCC2)c2ccccc2)c2c(ncn1)CNCC2
• Canonical SMILES: c1ccc(cc1)C1OCCN(C1)c1ncnc2c1CCNC2
• InChI: InChI=1S/C17H20N4O/c1-2-4-13(5-3-1)16-11-21(8-9-22-16)17-14-6-7-18-10-15(14)19-12-20-17/h1-5,12,16,18H,6-11H2
• InChIKey: NTUAFVWJSAGSPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-4-{5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}morpholine
• IUPAC传统名: 2-phenyl-4-{5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}morpholine
• 别名: 4-(2-phenylmorpholin-4-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.28343695
• LogD (pH = 7.4): 1.4317755
• Log P: 1.9976858
• 摩尔折射率: 86.8571 cm^3
• 极化性: 32.83363 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.78
• LOG S: -1.02
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 2