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

• ChemBase编号: 524271
• 分子式: C16H23N7O3
• 平均质量: 361.39892
• 单一同位素质量: 361.18623763
• SMILES: n1c(nc2c(c1NCCOc1nonc1C)CCN(C2)C(=O)C)N(C)C
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCCOc1nonc1C)N(C)C
• InChI: InChI=1S/C16H23N7O3/c1-10-15(21-26-20-10)25-8-6-17-14-12-5-7-23(11(2)24)9-13(12)18-16(19-14)22(3)4/h5-9H2,1-4H3,(H,17,18,19)
• InChIKey: GZCLDZHNEUUILD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.777086
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.42441943
• LogD (pH = 7.4): 0.13679488
• Log P: 0.15217508
• 摩尔折射率: 99.0333 cm^3
• 极化性: 35.146393 Å^3
• 极化表面积: 109.51 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: 7
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.14
• 极化表面积: 109.51 Å^2
• 可自由旋转的化学键: 6