1-[4-(6-aminopyrimidin-4-yl)-6-hydroxy-1,4-diazepan-1-yl]-2-propoxyethan-1-one

• ChemBase编号: 657342
• 分子式: C14H23N5O3
• 平均质量: 309.36412
• 单一同位素质量: 309.18008962
• SMILES: N1(c2cc(ncn2)N)CC(CN(C(=O)COCCC)CC1)O
• Canonical SMILES: CCCOCC(=O)N1CCN(CC(C1)O)c1ncnc(c1)N
• InChI: InChI=1S/C14H23N5O3/c1-2-5-22-9-14(21)19-4-3-18(7-11(20)8-19)13-6-12(15)16-10-17-13/h6,10-11,20H,2-5,7-9H2,1H3,(H2,15,16,17)
• InChIKey: WLXZXYOAYUDQCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(6-aminopyrimidin-4-yl)-6-hydroxy-1,4-diazepan-1-yl]-2-propoxyethan-1-one
• IUPAC传统名: 1-[4-(6-aminopyrimidin-4-yl)-6-hydroxy-1,4-diazepan-1-yl]-2-propoxyethanone
• 别名: 1-(6-aminopyrimidin-4-yl)-4-(propoxyacetyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.480531
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.8497423
• LogD (pH = 7.4): -0.5370829
• Log P: -0.3333438
• 摩尔折射率: 84.4881 cm^3
• 极化性: 31.09429 Å^3
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.65
• LOG S: -2.21
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 5