2-(2-{[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase编号: 344634
• 分子式: C16H19N5O3
• 平均质量: 329.35376
• 单一同位素质量: 329.14878949
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)N[C@@H]1C[C@H](N(C1)C)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)Nc1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C16H19N5O3/c1-21-8-11(7-12(21)9-22)19-16-18-5-3-13(20-16)14-6-10(15(23)24)2-4-17-14/h2-6,11-12,22H,7-9H2,1H3,(H,23,24)(H,18,19,20)/t11-,12+/m1/s1
• InChIKey: CRLZOVATPHZILD-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC传统名: 2-(2-{[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• 别名: 2-(2-{[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]amino}pyrimidin-4-yl)isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.5937989
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -2.3341722
• LogD (pH = 7.4): -2.3780718
• Log P: -2.3325615
• 摩尔折射率: 88.9018 cm^3
• 极化性: 34.544453 Å^3
• 极化表面积: 111.47 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: 7
• 质子供体: 3
• Log P: 0.69
• LOG S: -2.19
• 极化表面积: 111.47 Å^2
• 可自由旋转的化学键: 5