N-ethyl-1-{2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}pyrrolidine-3-carboxamide

• ChemBase编号: 693082
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(nc(nc2c1CCNC2)c1ccccc1)N1CC(C(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)C1CCN(C1)c1nc(nc2c1CCNC2)c1ccccc1
• InChI: InChI=1S/C20H25N5O/c1-2-22-20(26)15-9-11-25(13-15)19-16-8-10-21-12-17(16)23-18(24-19)14-6-4-3-5-7-14/h3-7,15,21H,2,8-13H2,1H3,(H,22,26)
• InChIKey: MJMPFHPDKGOCGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-{2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}pyrrolidine-3-carboxamide
• IUPAC传统名: N-ethyl-1-{2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}pyrrolidine-3-carboxamide
• 别名: N-ethyl-1-(2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.540742
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.032364547
• LogD (pH = 7.4): 1.7230318
• Log P: 2.5190244
• 摩尔折射率: 114.0053 cm^3
• 极化性: 39.561466 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.35
• LOG S: -3.37
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 4