N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 499405
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(c(=O)[nH]c(cc1)C(C)C)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C(c1ccc([nH]c1=O)C(C)C)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C19H24N4O2/c1-11(2)17-5-4-15(19(25)23-17)18(24)22-10-16-12(3)21-9-13-8-20-7-6-14(13)16/h4-5,9,11,20H,6-8,10H2,1-3H3,(H,22,24)(H,23,25)
• InChIKey: PHCQPAPHKLSNKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-isopropyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-oxo-1H-pyridine-3-carboxamide
• 别名: 6-isopropyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.701339
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.6817992
• LogD (pH = 7.4): -1.1494317
• Log P: 0.24487679
• 摩尔折射率: 99.258 cm^3
• 极化性: 37.05224 Å^3
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.24
• LOG S: -1.49
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 4