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

• ChemBase编号: 568964
• 分子式: C18H17N7O2
• 平均质量: 363.37328
• 单一同位素质量: 363.14437282
• SMILES: c12c(nc([nH]c1=O)c1ccc(C(=O)N)cc1)CN(c1nc(ccn1)N)CC2
• Canonical SMILES: Nc1ccnc(n1)N1CCc2c(C1)nc([nH]c2=O)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C18H17N7O2/c19-14-5-7-21-18(23-14)25-8-6-12-13(9-25)22-16(24-17(12)27)11-3-1-10(2-4-11)15(20)26/h1-5,7H,6,8-9H2,(H2,20,26)(H2,19,21,23)(H,22,24,27)
• InChIKey: XNWHBEHAMSQNAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[7-(4-aminopyrimidin-2-yl)-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl]benzamide
• IUPAC传统名: 4-[7-(4-aminopyrimidin-2-yl)-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-2-yl]benzamide
• 别名: 4-[7-(4-aminopyrimidin-2-yl)-4-oxo-3,4,5,6,7,8-hexahydropyrido[3,4-d]pyrimidin-2-yl]benzamide

理论计算性质

JChem

• Acid pKa: 8.997522
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.41439342
• LogD (pH = 7.4): 0.348977
• Log P: 0.39358512
• 摩尔折射率: 102.9364 cm^3
• 极化性: 36.40648 Å^3
• 极化表面积: 139.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.83
• LOG S: -3.41
• 极化表面积: 143.88 Å^2
• 可自由旋转的化学键: 3