4-{4-[(2-aminopyrimidin-5-yl)methyl]-6-hydroxy-1,4-diazepan-1-yl}-4-oxobutanoic acid

• ChemBase编号: 434910
• 分子式: C14H21N5O4
• 平均质量: 323.34764
• 单一同位素质量: 323.15935418
• SMILES: N1(C(=O)CCC(=O)O)CC(CN(Cc2cnc(nc2)N)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)CCC(=O)O)Cc1cnc(nc1)N
• InChI: InChI=1S/C14H21N5O4/c15-14-16-5-10(6-17-14)7-18-3-4-19(9-11(20)8-18)12(21)1-2-13(22)23/h5-6,11,20H,1-4,7-9H2,(H,22,23)(H2,15,16,17)
• InChIKey: MLYRGSVMSLSGKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(2-aminopyrimidin-5-yl)methyl]-6-hydroxy-1,4-diazepan-1-yl}-4-oxobutanoic acid
• IUPAC传统名: 4-{4-[(2-aminopyrimidin-5-yl)methyl]-6-hydroxy-1,4-diazepan-1-yl}-4-oxobutanoic acid
• 别名: 4-{4-[(2-aminopyrimidin-5-yl)methyl]-6-hydroxy-1,4-diazepan-1-yl}-4-oxobutanoic acid

理论计算性质

JChem

• Acid pKa: 4.0026593
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -4.2742376
• LogD (pH = 7.4): -4.964116
• Log P: -4.2777476
• 摩尔折射率: 83.0885 cm^3
• 极化性: 31.357445 Å^3
• 极化表面积: 132.88 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: 7
• 质子供体: 3
• Log P: -0.96
• LOG S: -2.05
• 极化表面积: 132.88 Å^2
• 可自由旋转的化学键: 5