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

• ChemBase编号: 480008
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: N1(C(=O)C2CC2)Cc2c(c(ncn2)NC2CCN(C(=O)OCC)CC2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)Nc1ncnc2c1CCN(C2)C(=O)C1CC1
• InChI: InChI=1S/C19H27N5O3/c1-2-27-19(26)23-8-5-14(6-9-23)22-17-15-7-10-24(18(25)13-3-4-13)11-16(15)20-12-21-17/h12-14H,2-11H2,1H3,(H,20,21,22)
• InChIKey: MMIYCPQEXDSXKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.960793
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.39374563
• LogD (pH = 7.4): 0.41592795
• Log P: 0.4162184
• 摩尔折射率: 102.3246 cm^3
• 极化性: 38.273342 Å^3
• 极化表面积: 87.66 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: 1
• Log P: 0.72
• LOG S: -2.54
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 5