6-[5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine-2-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 735595
• 分子式: C20H19N5O3
• 平均质量: 377.39656
• 单一同位素质量: 377.14878949
• SMILES: c1(nc(on1)C1CC1)c1c2c(CN(C(=O)c3[nH]c(=O)ccc3)CC2)cnc1C
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)C1CC1)CCN(C2)C(=O)c1cccc(=O)[nH]1
• InChI: InChI=1S/C20H19N5O3/c1-11-17(18-23-19(28-24-18)12-5-6-12)14-7-8-25(10-13(14)9-21-11)20(27)15-3-2-4-16(26)22-15/h2-4,9,12H,5-8,10H2,1H3,(H,22,26)
• InChIKey: KPFDKXMSEQDTEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine-2-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-[5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-6-methyl-3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl]-1H-pyridin-2-one
• 别名: 6-{[5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-6-methyl-3,4-dihydro-2,7-naphthyridin-2(1H)-yl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 9.567363
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2446065
• LogD (pH = 7.4): 1.2651263
• Log P: 1.2681204
• 摩尔折射率: 115.1901 cm^3
• 极化性: 38.38689 Å^3
• 极化表面积: 101.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.18
• LOG S: -3.1
• 极化表面积: 104.98 Å^2
• 可自由旋转的化学键: 3