2-[2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-yl]pyridine-4-carboxylic acid

• ChemBase编号: 774110
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)N1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)c1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C16H19N5O2/c1-20-7-2-8-21(10-9-20)16-18-6-4-13(19-16)14-11-12(15(22)23)3-5-17-14/h3-6,11H,2,7-10H2,1H3,(H,22,23)
• InChIKey: PJCALZMDLXTONE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.591839
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.1299318
• LogD (pH = 7.4): -1.1572763
• Log P: -1.1278217
• 摩尔折射率: 87.5039 cm^3
• 极化性: 33.911373 Å^3
• 极化表面积: 82.45 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: 6
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.12
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 3