3,3-dimethyl-1-{2-oxo-2-[4-oxo-2-(pyridin-2-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethyl}urea

• ChemBase编号: 634497
• 分子式: C17H20N6O3
• 平均质量: 356.3791
• 单一同位素质量: 356.15968853
• SMILES: c12c(nc([nH]c1=O)c1ncccc1)CN(C(=O)CNC(=O)N(C)C)CC2
• Canonical SMILES: O=C(N(C)C)NCC(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccccn1
• InChI: InChI=1S/C17H20N6O3/c1-22(2)17(26)19-9-14(24)23-8-6-11-13(10-23)20-15(21-16(11)25)12-5-3-4-7-18-12/h3-5,7H,6,8-10H2,1-2H3,(H,19,26)(H,20,21,25)
• InChIKey: FKAXGMZOGODBBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-{2-oxo-2-[4-oxo-2-(pyridin-2-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethyl}urea
• IUPAC传统名: 3,3-dimethyl-1-{2-oxo-2-[4-oxo-2-(pyridin-2-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethyl}urea
• 别名: N,N-dimethyl-N'-[2-oxo-2-(4-oxo-2-pyridin-2-yl-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7(3H)-yl)ethyl]urea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 8.691444
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4662603
• LogD (pH = 7.4): -1.484522
• Log P: -1.465387
• 摩尔折射率: 94.7512 cm^3
• 极化性: 35.389595 Å^3
• 极化表面积: 107.0 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: 2
• Log P: 0.13
• LOG S: -3.22
• 极化表面积: 111.29 Å^2
• 可自由旋转的化学键: 3