4-[7-(1-phenylcyclopropanecarbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]morpholine

• ChemBase编号: 689830
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: C1(C(=O)N2Cc3c(c(N4CCOCC4)ncn3)CC2)(CC1)c1ccccc1
• Canonical SMILES: O=C(C1(CC1)c1ccccc1)N1CCc2c(C1)ncnc2N1CCOCC1
• InChI: InChI=1S/C21H24N4O2/c26-20(21(7-8-21)16-4-2-1-3-5-16)25-9-6-17-18(14-25)22-15-23-19(17)24-10-12-27-13-11-24/h1-5,15H,6-14H2
• InChIKey: BHBJUOPPIZUXME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[7-(1-phenylcyclopropanecarbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]morpholine
• IUPAC传统名: 4-[7-(1-phenylcyclopropanecarbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]morpholine
• 别名: 4-morpholin-4-yl-7-[(1-phenylcyclopropyl)carbonyl]-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: 0
• LogD (pH = 5.5): 2.2761703
• LogD (pH = 7.4): 2.2927864
• Log P: 2.2930024
• 摩尔折射率: 104.1354 cm^3
• 极化性: 39.2354 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.01
• LOG S: -2.72
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3