2-(2-{[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase编号: 457007
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: N1(C(=O)CC(C1)CNc1nc(c2cc(C(=O)O)ccn2)ccn1)C1CC1
• Canonical SMILES: O=C1CC(CN1C1CC1)CNc1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C18H19N5O3/c24-16-7-11(10-23(16)13-1-2-13)9-21-18-20-6-4-14(22-18)15-8-12(17(25)26)3-5-19-15/h3-6,8,11,13H,1-2,7,9-10H2,(H,25,26)(H,20,21,22)
• InChIKey: NHOJBJBFVMLJCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC传统名: 2-(2-{[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• 别名: 2-(2-{[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]amino}pyrimidin-4-yl)isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.6767592
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.2492689
• LogD (pH = 7.4): -2.688787
• Log P: 0.29783848
• 摩尔折射率: 94.7596 cm^3
• 极化性: 36.570587 Å^3
• 极化表面积: 108.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.4
• LOG S: -2.12
• 极化表面积: 108.31 Å^2
• 可自由旋转的化学键: 6