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

• ChemBase编号: 465204
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(nc(nc2c1CCNC2)c1ccccc1)NC1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)Nc1nc(nc2c1CCNC2)c1ccccc1
• InChI: InChI=1S/C21H27N5O2/c1-2-28-21(27)26-12-9-16(10-13-26)23-20-17-8-11-22-14-18(17)24-19(25-20)15-6-4-3-5-7-15/h3-7,16,22H,2,8-14H2,1H3,(H,23,24,25)
• InChIKey: KBHNQYZCMVMUOM-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}amino)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-({2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}amino)piperidine-1-carboxylate
• 别名: ethyl 4-[(2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)amino]piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 19.381386
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.04437854
• LogD (pH = 7.4): 1.7998968
• Log P: 2.6004019
• 摩尔折射率: 120.7706 cm^3
• 极化性: 42.092804 Å^3
• 极化表面积: 79.38 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: 2
• Log P: 1.29
• LOG S: -2.08
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 5