5-{3-[2-(cyclopropylmethyl)-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-oxopropyl}imidazolidine-2,4-dione

• ChemBase编号: 467328
• 分子式: C17H21N5O4
• 平均质量: 359.37974
• 单一同位素质量: 359.15935418
• SMILES: c12c(nc([nH]c1=O)CC1CC1)CN(C(=O)CCC1C(=O)NC(=O)N1)CC2
• Canonical SMILES: O=C1NC(=O)C(N1)CCC(=O)N1CCc2c(C1)nc([nH]c2=O)CC1CC1
• InChI: InChI=1S/C17H21N5O4/c23-14(4-3-11-16(25)21-17(26)19-11)22-6-5-10-12(8-22)18-13(20-15(10)24)7-9-1-2-9/h9,11H,1-8H2,(H,18,20,24)(H2,19,21,25,26)
• InChIKey: SDDWOMMDXQKYPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[2-(cyclopropylmethyl)-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-oxopropyl}imidazolidine-2,4-dione
• IUPAC传统名: 5-{3-[2-(cyclopropylmethyl)-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-oxopropyl}imidazolidine-2,4-dione
• 别名: 5-{3-[2-(cyclopropylmethyl)-4-oxo-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7(3H)-yl]-3-oxopropyl}-2,4-imidazolidinedione

理论计算性质

Provided by Chembridge

• LOG S: -2.48
• 极化表面积: 124.26 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 3
• Log P: -0.76

JChem

• 摩尔折射率: 90.997 cm^3
• 极化性: 34.592995 Å^3
• 极化表面积: 119.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.05528
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.5392411
• LogD (pH = 7.4): -1.5478317
• Log P: -1.5391263