2-{2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid

• ChemBase编号: 679801
• 分子式: C20H19N5O4
• 平均质量: 393.39596
• 单一同位素质量: 393.14370411
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)N1CCN(C(=O)c2occc2)CCC1
• Canonical SMILES: O=C(c1ccco1)N1CCCN(CC1)c1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C20H19N5O4/c26-18(17-3-1-12-29-17)24-8-2-9-25(11-10-24)20-22-7-5-15(23-20)16-13-14(19(27)28)4-6-21-16/h1,3-7,12-13H,2,8-11H2,(H,27,28)
• InChIKey: DWKZSQQENIXSFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid
• IUPAC传统名: 2-{2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid
• 别名: 2-{2-[4-(2-furoyl)-1,4-diazepan-1-yl]pyrimidin-4-yl}isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.6451015
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.16394627
• LogD (pH = 7.4): -1.6034335
• Log P: 1.4612099
• 摩尔折射率: 104.8365 cm^3
• 极化性: 39.884487 Å^3
• 极化表面积: 112.66 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: 1
• Log P: 1.99
• LOG S: -3.77
• 极化表面积: 112.66 Å^2
• 可自由旋转的化学键: 4