6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-methoxypropyl)-2,2-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase编号: 4826
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: c1(nc(nc(c1c1ccc2c(c1)N(C(=O)C(O2)(C)C)CCCOC)CC)N)N
• Canonical SMILES: COCCCN1c2cc(ccc2OC(C1=O)(C)C)c1c(N)nc(nc1CC)N
• InChI: InChI=1S/C20H27N5O3/c1-5-13-16(17(21)24-19(22)23-13)12-7-8-15-14(11-12)25(9-6-10-27-4)18(26)20(2,3)28-15/h7-8,11H,5-6,9-10H2,1-4H3,(H4,21,22,23,24)
• InChIKey: WPAPODFGOZXFLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-methoxypropyl)-2,2-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC传统名: 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-methoxypropyl)-2,2-dimethyl-1,4-benzoxazin-3-one
• 别名: 6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-4-(3-METHOXYPROPYL)-2,2-DIMETHYL-2H-1,4-BENZOXAZIN-3(4H)-ONE

登记号

• PubChem SID: 160968258; 99443645
• PubChem CID: 6914629

理论计算性质

JChem

• Acid pKa: 17.246614
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.028073784
• LogD (pH = 7.4): 1.2884456
• Log P: 1.8042071
• 摩尔折射率: 109.7363 cm^3
• 极化性: 41.928036 Å^3
• 极化表面积: 116.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.22
• LOG S: -3.02
• 溶解度: 3.71e-01 g/l

详细说明

DrugBank - DB07174

Drug information: experimental