2-[(4,6-dimethylquinazolin-2-yl)amino]-5-(pentan-2-yl)pyrimidine-4,6-diol

• ChemBase编号: 194101
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(nc(c(c(n1)O)C(CCC)C)O)Nc1nc(c2c(n1)ccc(c2)C)C
• Canonical SMILES: CCCC(c1c(O)nc(nc1O)Nc1nc(C)c2c(n1)ccc(c2)C)C
• InChI: InChI=1S/C19H23N5O2/c1-5-6-11(3)15-16(25)22-19(23-17(15)26)24-18-20-12(4)13-9-10(2)7-8-14(13)21-18/h7-9,11H,5-6H2,1-4H3,(H3,20,21,22,23,24,25,26)
• InChIKey: KFESFABTPCUDDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4,6-dimethylquinazolin-2-yl)amino]-5-(pentan-2-yl)pyrimidine-4,6-diol
• IUPAC传统名: 2-[(4,6-dimethylquinazolin-2-yl)amino]-5-(pentan-2-yl)pyrimidine-4,6-diol

登记号

• PubChem SID: 164250011
• PubChem CID: 3735009

理论计算性质

• Acid pKa: 7.0506897
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 5.6468816
• LogD (pH = 7.4): 5.172947
• Log P: 5.6597724
• 摩尔折射率: 101.4573 cm^3
• 极化性: 38.857788 Å^3
• 极化表面积: 104.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds