ethyl 4-{2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperazine-1-carboxylate

• ChemBase编号: 844890
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(nc(nc2c1CCNC2)c1ccccc1)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)c1nc(nc2c1CCNC2)c1ccccc1
• InChI: InChI=1S/C20H25N5O2/c1-2-27-20(26)25-12-10-24(11-13-25)19-16-8-9-21-14-17(16)22-18(23-19)15-6-4-3-5-7-15/h3-7,21H,2,8-14H2,1H3
• InChIKey: VEVOCRFZWXTVJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperazine-1-carboxylate
• 别名: ethyl 4-(2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4884046
• LogD (pH = 7.4): 2.2437894
• Log P: 3.0393722
• 摩尔折射率: 115.6044 cm^3
• 极化性: 40.251072 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.84
• LOG S: -1.59
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4