2-{6-hydroxy-4-[2-(methylamino)pyrimidine-5-carbonyl]-1,4-diazepan-1-yl}acetic acid

• ChemBase编号: 824318
• 分子式: C13H19N5O4
• 平均质量: 309.32106
• 单一同位素质量: 309.14370411
• SMILES: N1(C(=O)c2cnc(nc2)NC)CC(CN(CC(=O)O)CC1)O
• Canonical SMILES: CNc1ncc(cn1)C(=O)N1CCN(CC(C1)O)CC(=O)O
• InChI: InChI=1S/C13H19N5O4/c1-14-13-15-4-9(5-16-13)12(22)18-3-2-17(8-11(20)21)6-10(19)7-18/h4-5,10,19H,2-3,6-8H2,1H3,(H,20,21)(H,14,15,16)
• InChIKey: YPQAYGIOHKFSLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{6-hydroxy-4-[2-(methylamino)pyrimidine-5-carbonyl]-1,4-diazepan-1-yl}acetic acid
• IUPAC传统名: {6-hydroxy-4-[2-(methylamino)pyrimidine-5-carbonyl]-1,4-diazepan-1-yl}acetic acid
• 别名: (6-hydroxy-4-{[2-(methylamino)pyrimidin-5-yl]carbonyl}-1,4-diazepan-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 0.5968396
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -4.527731
• LogD (pH = 7.4): -4.631714
• Log P: -4.5268884
• 摩尔折射率: 79.8311 cm^3
• 极化性: 29.337534 Å^3
• 极化表面积: 118.89 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: 3
• Log P: -2.27
• LOG S: -2.9
• 极化表面积: 118.89 Å^2
• 可自由旋转的化学键: 4