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

• ChemBase编号: 456964
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(nc(nc2c1CCNC2)c1ccccc1)N1CC(OCC1)CCOC
• Canonical SMILES: COCCC1OCCN(C1)c1nc(nc2c1CCNC2)c1ccccc1
• InChI: InChI=1S/C20H26N4O2/c1-25-11-8-16-14-24(10-12-26-16)20-17-7-9-21-13-18(17)22-19(23-20)15-5-3-2-4-6-15/h2-6,16,21H,7-14H2,1H3
• InChIKey: CTFFQFNJLODXHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.113579966
• LogD (pH = 7.4): 1.8689126
• Log P: 2.663973
• 摩尔折射率: 113.5645 cm^3
• 极化性: 39.735416 Å^3
• 极化表面积: 59.51 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: 1
• Log P: 0.7
• LOG S: -1.37
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 5