1-(3-hydroxypropyl)-4-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-1,4-diazepan-6-ol

• ChemBase编号: 759382
• 分子式: C14H21N5O3
• 平均质量: 307.34824
• 单一同位素质量: 307.16443956
• SMILES: c1(c2c(onc2C)ncn1)N1CC(CN(CC1)CCCO)O
• Canonical SMILES: OCCCN1CCN(CC(C1)O)c1ncnc2c1c(C)no2
• InChI: InChI=1S/C14H21N5O3/c1-10-12-13(15-9-16-14(12)22-17-10)19-5-4-18(3-2-6-20)7-11(21)8-19/h9,11,20-21H,2-8H2,1H3
• InChIKey: ZRTWZFAXPDBRLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-hydroxypropyl)-4-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-1,4-diazepan-6-ol
• IUPAC传统名: 1-(3-hydroxypropyl)-4-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-1,4-diazepan-6-ol
• 别名: 1-(3-hydroxypropyl)-4-(3-methylisoxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.483894
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.3918638
• LogD (pH = 7.4): -1.6176924
• Log P: -0.7788653
• 摩尔折射率: 82.9485 cm^3
• 极化性: 31.11489 Å^3
• 极化表面积: 98.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -1.79
• LOG S: 0.51
• 极化表面积: 98.75 Å^2
• 可自由旋转的化学键: 4