2-{2-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid

• ChemBase编号: 613586
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: c1(N2CC(CC2)N(C)C)nc(c2cc(C(=O)O)ccn2)ccn1
• Canonical SMILES: CN(C1CCN(C1)c1nccc(n1)c1nccc(c1)C(=O)O)C
• InChI: InChI=1S/C16H19N5O2/c1-20(2)12-5-8-21(10-12)16-18-7-4-13(19-16)14-9-11(15(22)23)3-6-17-14/h3-4,6-7,9,12H,5,8,10H2,1-2H3,(H,22,23)
• InChIKey: PHEWTIVLBCDMFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid
• IUPAC传统名: 2-{2-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid
• 别名: 2-{2-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl}isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.5927956
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.072189
• LogD (pH = 7.4): -1.0776746
• Log P: -1.0694315
• 摩尔折射率: 87.1741 cm^3
• 极化性: 33.91137 Å^3
• 极化表面积: 82.45 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: 1
• Log P: 1.28
• LOG S: -2.58
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 4