1-(furan-2-ylmethyl)-4-[4-methyl-6-(methylamino)pyrimidin-2-yl]-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 740894
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: c1(nc(cc(n1)C)NC)N1CC(C(=O)O)CN(Cc2occc2)CC1
• Canonical SMILES: CNc1cc(C)nc(n1)N1CCN(CC(C1)C(=O)O)Cc1ccco1
• InChI: InChI=1S/C17H23N5O3/c1-12-8-15(18-2)20-17(19-12)22-6-5-21(9-13(10-22)16(23)24)11-14-4-3-7-25-14/h3-4,7-8,13H,5-6,9-11H2,1-2H3,(H,23,24)(H,18,19,20)
• InChIKey: HBSGWPGFNUKOMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-4-[4-methyl-6-(methylamino)pyrimidin-2-yl]-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-(furan-2-ylmethyl)-4-[4-methyl-6-(methylamino)pyrimidin-2-yl]-1,4-diazepane-6-carboxylic acid
• 别名: 1-(2-furylmethyl)-4-[4-methyl-6-(methylamino)pyrimidin-2-yl]-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.494398
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.6845586
• LogD (pH = 7.4): -1.4869459
• Log P: -1.4997708
• 摩尔折射率: 96.0902 cm^3
• 极化性: 35.12979 Å^3
• 极化表面积: 94.73 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: 6
• 质子供体: 2
• Log P: 2.72
• LOG S: -6.11
• 极化表面积: 94.73 Å^2
• 可自由旋转的化学键: 5