1-methyl-6-oxo-N-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 394942
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(cn(c(=O)cc1)C)C(=O)NC(CN1Cc2c(CC1)cccc2)C
• Canonical SMILES: CC(NC(=O)c1ccc(=O)n(c1)C)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H23N3O2/c1-14(20-19(24)17-7-8-18(23)21(2)12-17)11-22-10-9-15-5-3-4-6-16(15)13-22/h3-8,12,14H,9-11,13H2,1-2H3,(H,20,24)
• InChIKey: RLUFOTHOHGZAQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-oxo-N-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-1-methyl-6-oxopyridine-3-carboxamide
• 别名: N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-1-methylethyl]-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.538273
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2137926
• LogD (pH = 7.4): 0.55430865
• Log P: 1.2919065
• 摩尔折射率: 96.0202 cm^3
• 极化性: 36.189674 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.56
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 4