ethyl 4-[2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

• ChemBase编号: 612461
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(nc(nc2c1CCNC2)c1ncccc1)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)c1nc(nc2c1CCNC2)c1ccccn1
• InChI: InChI=1S/C19H24N6O2/c1-2-27-19(26)25-11-9-24(10-12-25)18-14-6-8-20-13-16(14)22-17(23-18)15-5-3-4-7-21-15/h3-5,7,20H,2,6,8-13H2,1H3
• InChIKey: XRIYYIFLBSGXEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
• 别名: ethyl 4-(2-pyridin-2-yl-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.3337602
• LogD (pH = 7.4): 1.4208864
• Log P: 2.192718
• 摩尔折射率: 113.0755 cm^3
• 极化性: 39.372414 Å^3
• 极化表面积: 83.48 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: 6
• 质子供体: 1
• Log P: -0.24
• LOG S: -1.98
• 极化表面积: 83.48 Å^2
• 可自由旋转的化学键: 4