2-(2-{[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase编号: 787425
• 分子式: C18H18N6O3
• 平均质量: 366.37392
• 单一同位素质量: 366.14403847
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNc1nc(c2cc(C(=O)O)ccn2)ccn1
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNc1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C18H18N6O3/c1-11-9-12(2)24(18(27)22-11)8-7-21-17-20-6-4-14(23-17)15-10-13(16(25)26)3-5-19-15/h3-6,9-10H,7-8H2,1-2H3,(H,25,26)(H,20,21,23)
• InChIKey: KFOBOYPGKGVMIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC传统名: 2-(2-{[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• 别名: 2-(2-{[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]amino}pyrimidin-4-yl)isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.6749933
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.9834517
• LogD (pH = 7.4): -2.422968
• Log P: 0.567812
• 摩尔折射率: 100.6557 cm^3
• 极化性: 37.785316 Å^3
• 极化表面积: 120.67 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: 7
• 质子供体: 2
• Log P: 0.3
• LOG S: -3.44
• 极化表面积: 122.89 Å^2
• 可自由旋转的化学键: 6