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

• ChemBase编号: 641717
• 分子式: C17H22N6O2S
• 平均质量: 374.46058
• 单一同位素质量: 374.15249497
• SMILES: c1([nH]c(=O)cc(n1)C)SC(C(=O)N1Cc2c(c(ncn2)N(C)C)CC1)C
• Canonical SMILES: O=C(C(Sc1nc(C)cc(=O)[nH]1)C)N1CCc2c(C1)ncnc2N(C)C
• InChI: InChI=1S/C17H22N6O2S/c1-10-7-14(24)21-17(20-10)26-11(2)16(25)23-6-5-12-13(8-23)18-9-19-15(12)22(3)4/h7,9,11H,5-6,8H2,1-4H3,(H,20,21,24)
• InChIKey: PYYBSNOFIQJCDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({1-[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-1-oxopropan-2-yl}sulfanyl)-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-({1-[4-(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-1-oxopropan-2-yl}sulfanyl)-6-methyl-3H-pyrimidin-4-one
• 别名: 2-({2-[4-(dimethylamino)-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]-1-methyl-2-oxoethyl}thio)-6-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.695645
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.046455
• LogD (pH = 7.4): 1.0483403
• Log P: 1.0675571
• 摩尔折射率: 104.2362 cm^3
• 极化性: 38.192772 Å^3
• 极化表面积: 90.79 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: 1.15
• LOG S: -2.91
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 4