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

• ChemBase编号: 737496
• 分子式: C17H25N7O2
• 平均质量: 359.4261
• 单一同位素质量: 359.20697308
• SMILES: n1c(nc2c(c1NCCc1nc(no1)CC)CCN(C2)C(=O)C)N(C)C
• Canonical SMILES: CCc1noc(n1)CCNc1nc(nc2c1CCN(C2)C(=O)C)N(C)C
• InChI: InChI=1S/C17H25N7O2/c1-5-14-20-15(26-22-14)6-8-18-16-12-7-9-24(11(2)25)10-13(12)19-17(21-16)23(3)4/h5-10H2,1-4H3,(H,18,19,21)
• InChIKey: SBTWZWGNFXWPAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)-4-{[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC传统名: 1-[2-(dimethylamino)-4-{[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]amino}-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: 7-acetyl-N~4~-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-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: 19.487167
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.92523235
• LogD (pH = 7.4): 1.4965416
• Log P: 1.5124923
• 摩尔折射率: 101.7119 cm^3
• 极化性: 36.16882 Å^3
• 极化表面积: 100.28 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: 6
• 质子供体: 1
• Log P: 1.43
• LOG S: -3.04
• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 6