2-methoxy-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}pyridine-3-carboxamide

• ChemBase编号: 702084
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: C(=O)(c1c(nccc1)OC)NC(c1c(nc(nc1)c1ccncc1)C)C
• Canonical SMILES: COc1ncccc1C(=O)NC(c1cnc(nc1C)c1ccncc1)C
• InChI: InChI=1S/C19H19N5O2/c1-12-16(11-22-17(23-12)14-6-9-20-10-7-14)13(2)24-18(25)15-5-4-8-21-19(15)26-3/h4-11,13H,1-3H3,(H,24,25)
• InChIKey: IIRZQFYCZZSFDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}pyridine-3-carboxamide
• IUPAC传统名: 2-methoxy-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}pyridine-3-carboxamide
• 别名: 2-methoxy-N-{1-[4-methyl-2-(4-pyridinyl)-5-pyrimidinyl]ethyl}nicotinamide

理论计算性质

JChem

• 摩尔折射率: 108.1943 cm^3
• 极化性: 37.415947 Å^3
• 极化表面积: 89.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.107965
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7083497
• LogD (pH = 7.4): 1.7111058
• Log P: 1.7111418

Provided by Chembridge

• 极化表面积: 89.89 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1
• Log P: 1.83
• LOG S: -4.75