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

• ChemBase编号: 323319
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: c1(nc(nc2c1CCNC2)c1ncccc1)NC1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)Nc1nc(nc2c1CCNC2)c1ccccn1
• InChI: InChI=1S/C20H26N6O2/c1-2-28-20(27)26-11-7-14(8-12-26)23-18-15-6-10-21-13-17(15)24-19(25-18)16-5-3-4-9-22-16/h3-5,9,14,21H,2,6-8,10-13H2,1H3,(H,23,24,25)
• InChIKey: IINTZUQMKWJKEJ-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]amino}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{[2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}piperidine-1-carboxylate
• 别名: ethyl 4-[(2-pyridin-2-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: 19.607712
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.777709
• LogD (pH = 7.4): 0.97707707
• Log P: 1.7537479
• 摩尔折射率: 118.2417 cm^3
• 极化性: 41.211857 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: 0.21
• LOG S: -2.47
• 极化表面积: 92.27 Å^2
• 可自由旋转的化学键: 5