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

• ChemBase编号: 832659
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: n1c(nc2c(c1NCCC(=O)OCC)CCN(C2)C(=O)C)c1ccncc1
• Canonical SMILES: CCOC(=O)CCNc1nc(nc2c1CCN(C2)C(=O)C)c1ccncc1
• InChI: InChI=1S/C19H23N5O3/c1-3-27-17(26)6-10-21-19-15-7-11-24(13(2)25)12-16(15)22-18(23-19)14-4-8-20-9-5-14/h4-5,8-9H,3,6-7,10-12H2,1-2H3,(H,21,22,23)
• InChIKey: PSECLNBBWSQMTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-{[7-acetyl-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}propanoate
• IUPAC传统名: ethyl 3-{[7-acetyl-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}propanoate
• 别名: ethyl N-(7-acetyl-2-pyridin-4-yl-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): 0.88389564
• LogD (pH = 7.4): 0.9333002
• Log P: 0.9339664
• 摩尔折射率: 112.3868 cm^3
• 极化性: 38.72655 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: 0.32
• LOG S: -3.48
• 极化表面积: 97.31 Å^2
• 可自由旋转的化学键: 7