N-(2-{[6-(methoxymethyl)pyrimidin-4-yl]amino}ethyl)pyridine-3-carboxamide

• ChemBase编号: 355508
• 分子式: C14H17N5O2
• 平均质量: 287.31708
• 单一同位素质量: 287.13822481
• SMILES: C(=O)(c1cnccc1)NCCNc1ncnc(c1)COC
• Canonical SMILES: COCc1ncnc(c1)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C14H17N5O2/c1-21-9-12-7-13(19-10-18-12)16-5-6-17-14(20)11-3-2-4-15-8-11/h2-4,7-8,10H,5-6,9H2,1H3,(H,17,20)(H,16,18,19)
• InChIKey: JRAZCRMWAWVIFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[6-(methoxymethyl)pyrimidin-4-yl]amino}ethyl)pyridine-3-carboxamide
• IUPAC传统名: N-(2-{[6-(methoxymethyl)pyrimidin-4-yl]amino}ethyl)pyridine-3-carboxamide
• 别名: N-(2-{[6-(methoxymethyl)pyrimidin-4-yl]amino}ethyl)nicotinamide

理论计算性质

JChem

• 极化性: 29.2931 Å^3
• 极化表面积: 89.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.829859
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.2886337
• LogD (pH = 7.4): -0.26768702
• Log P: -0.26741546
• 摩尔折射率: 80.1817 cm^3

Provided by Chembridge

• 极化表面积: 89.03 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 2
• Log P: 0.07
• LOG S: -1.77