N-(2-{[2-(morpholin-4-yl)pyrimidin-5-yl]formamido}ethyl)pyridine-3-carboxamide

• ChemBase编号: 489513
• 分子式: C17H20N6O3
• 平均质量: 356.3791
• 单一同位素质量: 356.15968853
• SMILES: c1(ncc(C(=O)NCCNC(=O)c2cnccc2)cn1)N1CCOCC1
• Canonical SMILES: O=C(c1cnc(nc1)N1CCOCC1)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C17H20N6O3/c24-15(13-2-1-3-18-10-13)19-4-5-20-16(25)14-11-21-17(22-12-14)23-6-8-26-9-7-23/h1-3,10-12H,4-9H2,(H,19,24)(H,20,25)
• InChIKey: QEYANALTWCBLHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[2-(morpholin-4-yl)pyrimidin-5-yl]formamido}ethyl)pyridine-3-carboxamide
• IUPAC传统名: N-(2-{[2-(morpholin-4-yl)pyrimidin-5-yl]formamido}ethyl)pyridine-3-carboxamide
• 别名: 2-morpholin-4-yl-N-{2-[(pyridin-3-ylcarbonyl)amino]ethyl}pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.448281
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.65440667
• LogD (pH = 7.4): -0.64931965
• Log P: -0.64925396
• 摩尔折射率: 96.0537 cm^3
• 极化性: 35.14824 Å^3
• 极化表面积: 109.34 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: -0.2
• LOG S: -2.94
• 极化表面积: 109.34 Å^2
• 可自由旋转的化学键: 6