2-(2-{[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}ethyl)-3,4-dihydroquinazolin-4-one

• ChemBase编号: 651498
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: n1c(nc(c(c1NCCc1[nH]c(=O)c2c(n1)cccc2)C)C)N(C)C
• Canonical SMILES: Cc1nc(nc(c1C)NCCc1nc2ccccc2c(=O)[nH]1)N(C)C
• InChI: InChI=1S/C18H22N6O/c1-11-12(2)20-18(24(3)4)23-16(11)19-10-9-15-21-14-8-6-5-7-13(14)17(25)22-15/h5-8H,9-10H2,1-4H3,(H,19,20,23)(H,21,22,25)
• InChIKey: JWVGSUBNHBPZPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}ethyl)-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 2-(2-{[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}ethyl)-3H-quinazolin-4-one
• 别名: 2-(2-{[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}ethyl)quinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.898393
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.54863465
• LogD (pH = 7.4): 1.8619438
• Log P: 2.2603748
• 摩尔折射率: 102.7671 cm^3
• 极化性: 35.96293 Å^3
• 极化表面积: 82.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.61
• LOG S: -3.9
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5