2-(2-{[2-(2-methylpropanamido)ethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase编号: 795213
• 分子式: C16H19N5O3
• 平均质量: 329.35376
• 单一同位素质量: 329.14878949
• SMILES: n1c(nccc1c1cc(C(=O)O)ccn1)NCCNC(=O)C(C)C
• Canonical SMILES: O=C(C(C)C)NCCNc1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C16H19N5O3/c1-10(2)14(22)18-7-8-20-16-19-6-4-12(21-16)13-9-11(15(23)24)3-5-17-13/h3-6,9-10H,7-8H2,1-2H3,(H,18,22)(H,23,24)(H,19,20,21)
• InChIKey: AMLNHRVWGSQMQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[2-(2-methylpropanamido)ethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC传统名: 2-(2-{[2-(2-methylpropanamido)ethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• 别名: 2-(2-{[2-(isobutyrylamino)ethyl]amino}pyrimidin-4-yl)isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.67503
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.5819589
• LogD (pH = 7.4): -2.0214753
• Log P: 0.96923554
• 摩尔折射率: 88.9486 cm^3
• 极化性: 34.339863 Å^3
• 极化表面积: 117.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.55
• LOG S: -2.07
• 极化表面积: 117.1 Å^2
• 可自由旋转的化学键: 7