1-[2-(dimethylamino)-4-{[(2-ethoxypyridin-3-yl)methyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one

• ChemBase编号: 625970
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: n1c(nc2c(c1NCc1c(nccc1)OCC)CCN(C2)C(=O)C)N(C)C
• Canonical SMILES: CCOc1ncccc1CNc1nc(nc2c1CCN(C2)C(=O)C)N(C)C
• InChI: InChI=1S/C19H26N6O2/c1-5-27-18-14(7-6-9-20-18)11-21-17-15-8-10-25(13(2)26)12-16(15)22-19(23-17)24(3)4/h6-7,9H,5,8,10-12H2,1-4H3,(H,21,22,23)
• InChIKey: NUFZZEXYWKZKQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)-4-{[(2-ethoxypyridin-3-yl)methyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC传统名: 1-[2-(dimethylamino)-4-{[(2-ethoxypyridin-3-yl)methyl]amino}-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: 7-acetyl-N~4~-[(2-ethoxypyridin-3-yl)methyl]-N~2~,N~2~-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 18.336493
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.93059635
• LogD (pH = 7.4): 1.4791306
• Log P: 1.4938474
• 摩尔折射率: 107.1865 cm^3
• 极化性: 39.0955 Å^3
• 极化表面积: 83.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.51
• LOG S: -4.04
• 极化表面积: 83.48 Å^2
• 可自由旋转的化学键: 6