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

• ChemBase编号: 335174
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: c1(nc(nc2c1CCNC2)c1cnccc1)NC1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)Nc1nc(nc2c1CCNC2)c1cccnc1
• InChI: InChI=1S/C20H26N6O2/c1-2-28-20(27)26-10-6-15(7-11-26)23-19-16-5-9-22-13-17(16)24-18(25-19)14-4-3-8-21-12-14/h3-4,8,12,15,22H,2,5-7,9-11,13H2,1H3,(H,23,24,25)
• InChIKey: OIRJGQXWQNEHDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.3198
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1897544
• LogD (pH = 7.4): 0.5737271
• Log P: 1.3666348
• 摩尔折射率: 118.6137 cm^3
• 极化性: 41.205357 Å^3
• 极化表面积: 92.27 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: 6
• 质子供体: 2
• Log P: 0.22
• LOG S: -2.48
• 极化表面积: 92.27 Å^2
• 可自由旋转的化学键: 5