6-amino-2-[(naphthalen-1-ylmethyl)amino]-3H,7H,8H-imidazo[4,5-g]quinazolin-8-one

• ChemBase编号: 6123
• 分子式: C20H16N6O
• 平均质量: 356.38064
• 单一同位素质量: 356.13855916
• SMILES: Nc1nc2cc3[nH]c(NCc4c5ccccc5ccc4)nc3cc2c(=O)[nH]1
• Canonical SMILES: Nc1nc2cc3[nH]c(nc3cc2c(=O)[nH]1)NCc1cccc2c1cccc2
• InChI: InChI=1S/C20H16N6O/c21-19-23-15-9-17-16(8-14(15)18(27)26-19)24-20(25-17)22-10-12-6-3-5-11-4-1-2-7-13(11)12/h1-9H,10H2,(H2,22,24,25)(H3,21,23,26,27)
• InChIKey: MCEZMMDIEXECTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-amino-2-[(naphthalen-1-ylmethyl)amino]-3H,7H,8H-imidazo[4,5-g]quinazolin-8-one
• IUPAC传统名: 6-amino-2-[(naphthalen-1-ylmethyl)amino]-3H,7H-imidazo[4,5-g]quinazolin-8-one
• 别名: 6-amino-2-[(1-naphthylmethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one

登记号

• PubChem SID: 99444983; 160969548
• PubChem CID: 16750097

理论计算性质

JChem

• Acid pKa: 11.125602
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 2.5695362
• LogD (pH = 7.4): 2.6532104
• Log P: 2.6542978
• 摩尔折射率: 105.8291 cm^3
• 极化性: 40.525715 Å^3
• 极化表面积: 108.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.13
• LOG S: -4.48
• 溶解度: 1.19e-02 g/l

详细说明

DrugBank - DB08512

Drug information: experimental