2-[(5-{[6-hydroxy-4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl}pyrimidin-2-yl)amino]acetic acid

• ChemBase编号: 837138
• 分子式: C14H23N5O4
• 平均质量: 325.36352
• 单一同位素质量: 325.17500424
• SMILES: c1(ncc(CN2CC(CN(CC2)CCO)O)cn1)NCC(=O)O
• Canonical SMILES: OCCN1CCN(CC(C1)O)Cc1cnc(nc1)NCC(=O)O
• InChI: InChI=1S/C14H23N5O4/c20-4-3-18-1-2-19(10-12(21)9-18)8-11-5-15-14(16-6-11)17-7-13(22)23/h5-6,12,20-21H,1-4,7-10H2,(H,22,23)(H,15,16,17)
• InChIKey: CYEKACQBZWAHDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-{[6-hydroxy-4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl}pyrimidin-2-yl)amino]acetic acid
• IUPAC传统名: [(5-{[6-hydroxy-4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl}pyrimidin-2-yl)amino]acetic acid
• 别名: N-(5-{[6-hydroxy-4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl}pyrimidin-2-yl)glycine

理论计算性质

JChem

• Acid pKa: 2.7990708
• 质子受体: 9
• 质子供体: 4
• LogD (pH = 5.5): -4.5939054
• LogD (pH = 7.4): -4.6196866
• Log P: -4.587731
• 摩尔折射率: 85.7943 cm^3
• 极化性: 32.26346 Å^3
• 极化表面积: 122.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 4
• Log P: -1.76
• LOG S: -2.14
• 极化表面积: 122.05 Å^2
• 可自由旋转的化学键: 7