1-(furan-3-carbonyl)-4-[4-(methylamino)pyrimidin-2-yl]-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 611200
• 分子式: C16H19N5O4
• 平均质量: 345.35316
• 单一同位素质量: 345.14370411
• SMILES: c1(nc(ccn1)NC)N1CC(CN(C(=O)c2cocc2)CC1)C(=O)O
• Canonical SMILES: CNc1ccnc(n1)N1CCN(CC(C1)C(=O)O)C(=O)c1cocc1
• InChI: InChI=1S/C16H19N5O4/c1-17-13-2-4-18-16(19-13)21-6-5-20(8-12(9-21)15(23)24)14(22)11-3-7-25-10-11/h2-4,7,10,12H,5-6,8-9H2,1H3,(H,23,24)(H,17,18,19)
• InChIKey: UUUAYLCFFZQKCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-3-carbonyl)-4-[4-(methylamino)pyrimidin-2-yl]-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-(furan-3-carbonyl)-4-[4-(methylamino)pyrimidin-2-yl]-1,4-diazepane-6-carboxylic acid
• 别名: 1-(3-furoyl)-4-[4-(methylamino)pyrimidin-2-yl]-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0556946
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.0440437
• LogD (pH = 7.4): -1.5338612
• Log P: -1.0744964
• 摩尔折射率: 91.9503 cm^3
• 极化性: 32.934788 Å^3
• 极化表面积: 111.8 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: 6
• 质子供体: 2
• Log P: 1.48
• LOG S: -2.98
• 极化表面积: 111.8 Å^2
• 可自由旋转的化学键: 4