1-(6-aminopyrimidin-4-yl)-4-(2-methylpyridin-4-yl)-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 846623
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: N1(c2cc(ncn2)N)CC(C(=O)O)CN(c2cc(ncc2)C)CC1
• Canonical SMILES: Cc1nccc(c1)N1CCN(CC(C1)C(=O)O)c1ncnc(c1)N
• InChI: InChI=1S/C16H20N6O2/c1-11-6-13(2-3-18-11)21-4-5-22(9-12(8-21)16(23)24)15-7-14(17)19-10-20-15/h2-3,6-7,10,12H,4-5,8-9H2,1H3,(H,23,24)(H2,17,19,20)
• InChIKey: VYKPYMCTZNOEKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-aminopyrimidin-4-yl)-4-(2-methylpyridin-4-yl)-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-(6-aminopyrimidin-4-yl)-4-(2-methylpyridin-4-yl)-1,4-diazepane-6-carboxylic acid
• 别名: 1-(6-aminopyrimidin-4-yl)-4-(2-methylpyridin-4-yl)-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7992156
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -2.3687341
• LogD (pH = 7.4): -1.0639658
• Log P: -0.94152653
• 摩尔折射率: 92.3024 cm^3
• 极化性: 33.287388 Å^3
• 极化表面积: 108.47 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: 2
• Log P: 0.44
• LOG S: -1.57
• 极化表面积: 108.47 Å^2
• 可自由旋转的化学键: 3