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

• ChemBase编号: 667139
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(N2CC(CC2)CC(C)C)nc(c2cc(C(=O)O)ccn2)ccn1
• Canonical SMILES: CC(CC1CCN(C1)c1nccc(n1)c1nccc(c1)C(=O)O)C
• InChI: InChI=1S/C18H22N4O2/c1-12(2)9-13-5-8-22(11-13)18-20-7-4-15(21-18)16-10-14(17(23)24)3-6-19-16/h3-4,6-7,10,12-13H,5,8-9,11H2,1-2H3,(H,23,24)
• InChIKey: INGOQHDMUFCHAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6471732
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.734604
• LogD (pH = 7.4): 0.29511443
• Log P: 3.3557413
• 摩尔折射率: 92.3516 cm^3
• 极化性: 36.066593 Å^3
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.97
• LOG S: -4.97
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 5