N-butyl-5,7-dimethyl-6-oxo-4H,4aH,5H,6H,7H-imidazolidino[4,5-e][1,2,4]triazine-4a-carboxamide

• ChemBase编号: 191984
• 分子式: C11H18N6O2
• 平均质量: 266.29962
• 单一同位素质量: 266.14912385
• SMILES: C12(C(=NN=CN2)N(C(=O)N1C)C)C(=O)NCCCC
• Canonical SMILES: CCCCNC(=O)C12NC=NN=C2N(C(=O)N1C)C
• InChI: InChI=1S/C11H18N6O2/c1-4-5-6-12-9(18)11-8(15-14-7-13-11)16(2)10(19)17(11)3/h7H,4-6H2,1-3H3,(H,12,18)(H,13,14)
• InChIKey: QLGGUVFQJMCPDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-5,7-dimethyl-6-oxo-4H,4aH,5H,6H,7H-imidazolidino[4,5-e][1,2,4]triazine-4a-carboxamide
• IUPAC传统名: N-butyl-5,7-dimethyl-6-oxo-4H-imidazolidino[4,5-e][1,2,4]triazine-4a-carboxamide

登记号

• PubChem SID: 164247894
• PubChem CID: 4529595

理论计算性质

• Acid pKa: 14.831995
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4622851
• LogD (pH = 7.4): -0.4622846
• Log P: -0.46228456
• 摩尔折射率: 68.0795 cm^3
• 极化性: 25.790045 Å^3
• 极化表面积: 89.4 Å^2
• 可自由旋转的化学键: 4
• 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