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

• ChemBase编号: 474500
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: c12c(nc(nc1CN(C(=O)Cc1c(=O)[nH]c(nc1)C)CC2)C)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N(C)C)C)Cc1cnc([nH]c1=O)C
• InChI: InChI=1S/C17H22N6O2/c1-10-18-8-12(17(25)21-10)7-15(24)23-6-5-13-14(9-23)19-11(2)20-16(13)22(3)4/h8H,5-7,9H2,1-4H3,(H,18,21,25)
• InChIKey: ZEQCKNTVCKOKRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.235191
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.11106362
• LogD (pH = 7.4): 0.2971391
• Log P: 0.30598179
• 摩尔折射率: 95.0196 cm^3
• 极化性: 35.022953 Å^3
• 极化表面积: 90.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.15
• LOG S: -2.88
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 3