2,6-diamino-8-({[2-(dimethylamino)ethyl]sulfanyl}methyl)-3,4-dihydroquinazolin-4-one

• ChemBase编号: 3634
• 分子式: C13H19N5OS
• 平均质量: 293.38786
• 单一同位素质量: 293.13103125
• SMILES: Nc1cc(c2nc(N)[nH]c(=O)c2c1)CSCCN(C)C
• Canonical SMILES: CN(CCSCc1cc(N)cc2c1nc(N)[nH]c2=O)C
• InChI: InChI=1S/C13H19N5OS/c1-18(2)3-4-20-7-8-5-9(14)6-10-11(8)16-13(15)17-12(10)19/h5-6H,3-4,7,14H2,1-2H3,(H3,15,16,17,19)
• InChIKey: FDIXHXDLCOSDFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-diamino-8-({[2-(dimethylamino)ethyl]sulfanyl}methyl)-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 2,6-diamino-8-({[2-(dimethylamino)ethyl]sulfanyl}methyl)-3H-quinazolin-4-one
• 别名: 2,6-Diamino-8-(2-Dimethylaminoethylsulfanylmethyl)-3h-Quinazolin-4-One

登记号

• PubChem SID: 160967072; 46507652
• PubChem CID: 448017

理论计算性质

JChem

• Acid pKa: 11.397822
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.3034763
• LogD (pH = 7.4): -1.2764996
• Log P: 0.29812363
• 摩尔折射率: 86.6069 cm^3
• 极化性: 31.057266 Å^3
• 极化表面积: 96.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.01
• LOG S: -2.79
• 溶解度: 4.75e-01 g/l

详细说明

DrugBank - DB04004

Drug information: experimental