N-[2-(3-cyano-2-methoxy-5-oxo-5,6-dihydro-1,6-naphthyridin-6-yl)ethyl]pyridine-3-carboxamide

• ChemBase编号: 368471
• 分子式: C18H15N5O3
• 平均质量: 349.3434
• 单一同位素质量: 349.11748937
• SMILES: c12c(=O)n(ccc1nc(c(c2)C#N)OC)CCNC(=O)c1cnccc1
• Canonical SMILES: N#Cc1cc2c(nc1OC)ccn(c2=O)CCNC(=O)c1cccnc1
• InChI: InChI=1S/C18H15N5O3/c1-26-17-13(10-19)9-14-15(22-17)4-7-23(18(14)25)8-6-21-16(24)12-3-2-5-20-11-12/h2-5,7,9,11H,6,8H2,1H3,(H,21,24)
• InChIKey: KXKASZHGTRIKNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-cyano-2-methoxy-5-oxo-5,6-dihydro-1,6-naphthyridin-6-yl)ethyl]pyridine-3-carboxamide
• IUPAC传统名: N-[2-(3-cyano-2-methoxy-5-oxo-1,6-naphthyridin-6-yl)ethyl]pyridine-3-carboxamide
• 别名: N-[2-(3-cyano-2-methoxy-5-oxo-1,6-naphthyridin-6(5H)-yl)ethyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.829519
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5100404
• LogD (pH = 7.4): 0.51507694
• Log P: 0.5151417
• 摩尔折射率: 94.134 cm^3
• 极化性: 34.67898 Å^3
• 极化表面积: 108.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.6
• 极化表面积: 109.9 Å^2
• 可自由旋转的化学键: 5