2-{2-[3-methyl-4-(propan-2-yl)piperazin-1-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid

• ChemBase编号: 469048
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(N2CC(N(CC2)C(C)C)C)nc(c2cc(C(=O)O)ccn2)ccn1
• Canonical SMILES: CC(N1CCN(CC1C)c1nccc(n1)c1nccc(c1)C(=O)O)C
• InChI: InChI=1S/C18H23N5O2/c1-12(2)23-9-8-22(11-13(23)3)18-20-7-5-15(21-18)16-10-14(17(24)25)4-6-19-16/h4-7,10,12-13H,8-9,11H2,1-3H3,(H,24,25)
• InChIKey: YBEVTERYBSBAJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[3-methyl-4-(propan-2-yl)piperazin-1-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid
• IUPAC传统名: 2-[2-(4-isopropyl-3-methylpiperazin-1-yl)pyrimidin-4-yl]pyridine-4-carboxylic acid
• 别名: 2-[2-(4-isopropyl-3-methylpiperazin-1-yl)pyrimidin-4-yl]isonicotinic acid

理论计算性质

JChem

• LogD (pH = 7.4): -0.042532735
• Log P: 0.0033005944
• 摩尔折射率: 96.2247 cm^3
• 极化性: 37.59356 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
• Acid pKa: 3.5913916
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.0017197323

Provided by Chembridge

• Log P: 2.89
• LOG S: -4.16
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1