3-butyl-6,8-bis(butylamino)-2-methyl-3H,4H-[1,3]diazino[5,4-d]pyrimidin-4-one

• ChemBase编号: 189165
• 分子式: C19H32N6O
• 平均质量: 360.49698
• 单一同位素质量: 360.26375967
• SMILES: c12c(nc(n(c1=O)CCCC)C)c(nc(n2)NCCCC)NCCCC
• Canonical SMILES: CCCCNc1nc(NCCCC)c2c(n1)c(=O)n(c(n2)C)CCCC
• InChI: InChI=1S/C19H32N6O/c1-5-8-11-20-17-15-16(23-19(24-17)21-12-9-6-2)18(26)25(13-10-7-3)14(4)22-15/h5-13H2,1-4H3,(H2,20,21,23,24)
• InChIKey: SAEYITJOLNHQLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-6,8-bis(butylamino)-2-methyl-3H,4H-[1,3]diazino[5,4-d]pyrimidin-4-one
• IUPAC传统名: 3-butyl-6,8-bis(butylamino)-2-methyl-[1,3]diazino[5,4-d]pyrimidin-4-one

登记号

• PubChem SID: 164245075
• PubChem CID: 1593347

理论计算性质

• Acid pKa: 15.618908
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.6493592
• LogD (pH = 7.4): 3.649946
• Log P: 3.6499534
• 摩尔折射率: 110.8468 cm^3
• 极化性: 39.425243 Å^3
• 极化表面积: 82.51 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds