7-[2-(dimethylamino)-2-(2-methylphenyl)acetyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 398481
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c12c(nc[nH]c1=O)CN(C(=O)C(c1c(C)cccc1)N(C)C)CC2
• Canonical SMILES: CN(C(c1ccccc1C)C(=O)N1CCc2c(C1)nc[nH]c2=O)C
• InChI: InChI=1S/C18H22N4O2/c1-12-6-4-5-7-13(12)16(21(2)3)18(24)22-9-8-14-15(10-22)19-11-20-17(14)23/h4-7,11,16H,8-10H2,1-3H3,(H,19,20,23)
• InChIKey: VOTDFPZXVAVXDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(dimethylamino)-2-(2-methylphenyl)acetyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-[2-(dimethylamino)-2-(2-methylphenyl)acetyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(dimethylamino)(2-methylphenyl)acetyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.370332
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1463771
• LogD (pH = 7.4): 0.46582884
• Log P: 0.6725944
• 摩尔折射率: 93.6736 cm^3
• 极化性: 35.31952 Å^3
• 极化表面积: 65.01 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: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -2.98
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3