6-(2-{[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]amino}ethyl)-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 643559
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: n1c(nc2c(c1NCCc1nc([nH]c(=O)c1)C)CCCC2)N(C)C
• Canonical SMILES: CN(c1nc(NCCc2cc(=O)[nH]c(n2)C)c2c(n1)CCCC2)C
• InChI: InChI=1S/C17H24N6O/c1-11-19-12(10-15(24)20-11)8-9-18-16-13-6-4-5-7-14(13)21-17(22-16)23(2)3/h10H,4-9H2,1-3H3,(H,18,21,22)(H,19,20,24)
• InChIKey: WRIGARAGNFHJGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-{[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]amino}ethyl)-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-(2-{[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]amino}ethyl)-2-methyl-3H-pyrimidin-4-one
• 别名: 6-(2-{[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]amino}ethyl)-2-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.293022
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.13344601
• LogD (pH = 7.4): 1.1850401
• Log P: 1.3517026
• 摩尔折射率: 97.9792 cm^3
• 极化性: 34.849613 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: 2.14
• LOG S: -3.42
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5