11-(2-aminoethyl)-4-methyl-2,3,5,7,11-pentaazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one hydrochloride

• ChemBase编号: 125038
• 分子式: C11H13ClN6O
• 平均质量: 280.71352
• 单一同位素质量: 280.08393675
• SMILES: n12c(nc(n2)C)ncc2c1ccn(c2=O)CCN.Cl
• Canonical SMILES: NCCn1ccc2c(c1=O)cnc1n2nc(n1)C.Cl
• InChI: InChI=1S/C11H12N6O.ClH/c1-7-14-11-13-6-8-9(17(11)15-7)2-4-16(5-3-12)10(8)18;/h2,4,6H,3,5,12H2,1H3;1H
• InChIKey: ZSTOXOBBCNOYRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-(2-aminoethyl)-4-methyl-2,3,5,7,11-pentaazatricyclo[7.4.0.0^2,^6]trideca-1(9),3,5,7,12-pentaen-10-one hydrochloride
• IUPAC传统名: 11-(2-aminoethyl)-4-methyl-2,3,5,7,11-pentaazatricyclo[7.4.0.0^2,^6]trideca-1(9),3,5,7,12-pentaen-10-one hydrochloride
• 别名: 7-(2-aminoethyl)-2-methylpyrido[3,4-e][1,2,4]triazolo[1,5-a]pyrimidin-6(7H)-one hydrochloride

登记号

• PubChem SID: 162219391
• PubChem CID: 56723860

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2873437
• LogD (pH = 7.4): -1.8513764
• Log P: -0.257464
• 摩尔折射率: 78.3311 cm^3
• 极化性: 24.162788 Å^3
• 极化表面积: 89.41 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: HCl