1-[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propan-1-one

• ChemBase编号: 574308
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c12c(ncnc1CN(C(=O)CCc1c(nc(nc1C)O)C)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2N(C)C)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C18H24N6O2/c1-11-13(12(2)22-18(26)21-11)5-6-16(25)24-8-7-14-15(9-24)19-10-20-17(14)23(3)4/h10H,5-9H2,1-4H3,(H,21,22,26)
• InChIKey: PVPQHRDRLZXTQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propan-1-one
• IUPAC传统名: 1-[4-(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propan-1-one
• 别名: 5-{3-[4-(dimethylamino)-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]-3-oxopropyl}-4,6-dimethylpyrimidin-2-ol

理论计算性质

JChem

• Acid pKa: 13.365724
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.0143832
• LogD (pH = 7.4): 1.0349779
• Log P: 1.0352476
• 摩尔折射率: 100.1628 cm^3
• 极化性: 36.860977 Å^3
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.86
• LOG S: -2.37
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 4