5-{2-[2,4-bis(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxoethyl}-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 851619
• 分子式: C18H25N7O2
• 平均质量: 371.4368
• 单一同位素质量: 371.20697308
• SMILES: n1c(c2c(nc1N(C)C)CN(C(=O)Cc1c(=O)[nH]c(nc1)C)CC2)N(C)C
• Canonical SMILES: Cc1ncc(c(=O)[nH]1)CC(=O)N1CCc2c(C1)nc(nc2N(C)C)N(C)C
• InChI: InChI=1S/C18H25N7O2/c1-11-19-9-12(17(27)20-11)8-15(26)25-7-6-13-14(10-25)21-18(24(4)5)22-16(13)23(2)3/h9H,6-8,10H2,1-5H3,(H,19,20,27)
• InChIKey: WDYSOOBPADVKKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[2,4-bis(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxoethyl}-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-{2-[2,4-bis(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxoethyl}-2-methyl-3H-pyrimidin-4-one
• 别名: 5-{2-[2,4-bis(dimethylamino)-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]-2-oxoethyl}-2-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.235356
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.4841099
• LogD (pH = 7.4): 0.04330054
• Log P: 0.062857375
• 摩尔折射率: 104.7698 cm^3
• 极化性: 38.085243 Å^3
• 极化表面积: 94.03 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: 5
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.74
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 4