3-{4-[6-(dimethylamino)pyrimidin-4-yl]-6-hydroxy-1,4-diazepan-1-yl}propanoic acid

• ChemBase编号: 517678
• 分子式: C14H23N5O3
• 平均质量: 309.36412
• 单一同位素质量: 309.18008962
• SMILES: c1(N2CC(CN(CCC(=O)O)CC2)O)cc(ncn1)N(C)C
• Canonical SMILES: OC1CN(CCN(C1)c1ncnc(c1)N(C)C)CCC(=O)O
• InChI: InChI=1S/C14H23N5O3/c1-17(2)12-7-13(16-10-15-12)19-6-5-18(4-3-14(21)22)8-11(20)9-19/h7,10-11,20H,3-6,8-9H2,1-2H3,(H,21,22)
• InChIKey: XBVIMAGNDUEVHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[6-(dimethylamino)pyrimidin-4-yl]-6-hydroxy-1,4-diazepan-1-yl}propanoic acid
• IUPAC传统名: 3-{4-[6-(dimethylamino)pyrimidin-4-yl]-6-hydroxy-1,4-diazepan-1-yl}propanoic acid
• 别名: 3-{4-[6-(dimethylamino)pyrimidin-4-yl]-6-hydroxy-1,4-diazepan-1-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 2.9780233
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -3.168754
• LogD (pH = 7.4): -2.3856351
• Log P: -2.4134555
• 摩尔折射率: 85.0031 cm^3
• 极化性: 31.223417 Å^3
• 极化表面积: 93.03 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: 6
• 质子供体: 2
• Log P: 0.04
• LOG S: -3.56
• 极化表面积: 93.03 Å^2
• 可自由旋转的化学键: 5