1-(2-amino-6-methylpyrimidin-4-yl)-4-(1H-pyrrole-2-carbonyl)-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 339388
• 分子式: C16H20N6O3
• 平均质量: 344.3684
• 单一同位素质量: 344.15968853
• SMILES: n1c(N2CC(CN(C(=O)c3[nH]ccc3)CC2)C(=O)O)cc(nc1N)C
• Canonical SMILES: Cc1nc(N)nc(c1)N1CCN(CC(C1)C(=O)O)C(=O)c1[nH]ccc1
• InChI: InChI=1S/C16H20N6O3/c1-10-7-13(20-16(17)19-10)21-5-6-22(9-11(8-21)15(24)25)14(23)12-3-2-4-18-12/h2-4,7,11,18H,5-6,8-9H2,1H3,(H,24,25)(H2,17,19,20)
• InChIKey: AOZAIRSHFDPJSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-amino-6-methylpyrimidin-4-yl)-4-(1H-pyrrole-2-carbonyl)-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-(2-amino-6-methylpyrimidin-4-yl)-4-(1H-pyrrole-2-carbonyl)-1,4-diazepane-6-carboxylic acid
• 别名: 1-(2-amino-6-methylpyrimidin-4-yl)-4-(1H-pyrrol-2-ylcarbonyl)-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8925848
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.8285277
• LogD (pH = 7.4): -1.9216101
• Log P: -1.8359319
• 摩尔折射率: 93.1713 cm^3
• 极化性: 33.65664 Å^3
• 极化表面积: 128.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.76
• LOG S: -1.52
• 极化表面积: 128.44 Å^2
• 可自由旋转的化学键: 3