ethyl 3-{[7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}propanoate

• ChemBase编号: 724429
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: N1(C(=O)c2cnccc2)Cc2c(c(ncn2)NCCC(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)CCNc1ncnc2c1CCN(C2)C(=O)c1cccnc1
• InChI: InChI=1S/C18H21N5O3/c1-2-26-16(24)5-8-20-17-14-6-9-23(11-15(14)21-12-22-17)18(25)13-4-3-7-19-10-13/h3-4,7,10,12H,2,5-6,8-9,11H2,1H3,(H,20,21,22)
• InChIKey: YXADEYNWDXTQJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-{[7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}propanoate
• IUPAC传统名: ethyl 3-{[7-(pyridine-3-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}propanoate
• 别名: ethyl N-[7-(pyridin-3-ylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-beta-alaninate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.21754643
• LogD (pH = 7.4): 0.26025522
• Log P: 0.26082268
• 摩尔折射率: 97.6462 cm^3
• 极化性: 36.018356 Å^3
• 极化表面积: 97.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.03
• LOG S: -3.08
• 极化表面积: 97.31 Å^2
• 可自由旋转的化学键: 7