6-({[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]amino}methyl)pyrimidin-4-ol

• ChemBase编号: 647331
• 分子式: C15H20N6O
• 平均质量: 300.3589
• 单一同位素质量: 300.16985929
• SMILES: n1c(nc2c(c1NCc1cc(ncn1)O)CCCC2)N(C)C
• Canonical SMILES: Oc1ncnc(c1)CNc1nc(nc2c1CCCC2)N(C)C
• InChI: InChI=1S/C15H20N6O/c1-21(2)15-19-12-6-4-3-5-11(12)14(20-15)16-8-10-7-13(22)18-9-17-10/h7,9H,3-6,8H2,1-2H3,(H,16,19,20)(H,17,18,22)
• InChIKey: GVQBPKYCSMHYMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.683765
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.842871
• LogD (pH = 7.4): 2.1600142
• Log P: 2.403298
• 摩尔折射率: 87.7117 cm^3
• 极化性: 31.2516 Å^3
• 极化表面积: 87.06 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: 2
• Log P: 2.59
• LOG S: -3.6
• 极化表面积: 87.06 Å^2
• 可自由旋转的化学键: 4