4-[4-(3-acetamidopyrrolidin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl]benzamide

• ChemBase编号: 705358
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(nc(nc2c1CCNC2)c1ccc(C(=O)N)cc1)N1CC(NC(=O)C)CC1
• Canonical SMILES: CC(=O)NC1CCN(C1)c1nc(nc2c1CCNC2)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C20H24N6O2/c1-12(27)23-15-7-9-26(11-15)20-16-6-8-22-10-17(16)24-19(25-20)14-4-2-13(3-5-14)18(21)28/h2-5,15,22H,6-11H2,1H3,(H2,21,28)(H,23,27)
• InChIKey: GSGSVMSVTOKNBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3-acetamidopyrrolidin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl]benzamide
• IUPAC传统名: 4-[4-(3-acetamidopyrrolidin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl]benzamide
• 别名: 4-{4-[3-(acetylamino)pyrrolidin-1-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl}benzamide

理论计算性质

JChem

• Acid pKa: 13.978463
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.7906365
• LogD (pH = 7.4): -0.035357278
• Log P: 0.75813484
• 摩尔折射率: 117.9495 cm^3
• 极化性: 40.558216 Å^3
• 极化表面积: 113.24 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: 5
• 质子供体: 3
• Log P: -0.34
• LOG S: -2.99
• 极化表面积: 113.24 Å^2
• 可自由旋转的化学键: 4