6-methyl-2-(3-methyl-1H-pyrazole-4-carbonyl)-5-[5-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase编号: 619885
• 分子式: C21H25N7O2
• 平均质量: 407.4689
• 单一同位素质量: 407.20697308
• SMILES: c1(nc(on1)C1N(CCC1)C)c1c2c(CN(C(=O)c3c(n[nH]c3)C)CC2)cnc1C
• Canonical SMILES: CN1CCCC1c1onc(n1)c1c(C)ncc2c1CCN(C2)C(=O)c1c[nH]nc1C
• InChI: InChI=1S/C21H25N7O2/c1-12-16(10-23-25-12)21(29)28-8-6-15-14(11-28)9-22-13(2)18(15)19-24-20(30-26-19)17-5-4-7-27(17)3/h9-10,17H,4-8,11H2,1-3H3,(H,23,25)
• InChIKey: OBVIOZJRINSTFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-(3-methyl-1H-pyrazole-4-carbonyl)-5-[5-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 6-methyl-2-(3-methyl-1H-pyrazole-4-carbonyl)-5-[5-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridine
• 别名: 6-methyl-2-[(3-methyl-1H-pyrazol-4-yl)carbonyl]-5-{5-[(2R)-1-methyl-2-pyrrolidinyl]-1,2,4-oxadiazol-3-yl}-1,2,3,4-tetrahydro-2,7-naphthyridine

理论计算性质

JChem

• Acid pKa: 11.704298
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8183661
• LogD (pH = 7.4): 0.872607
• Log P: 1.2785311
• 摩尔折射率: 124.7487 cm^3
• 极化性: 42.411003 Å^3
• 极化表面积: 104.04 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: 7
• 质子供体: 1
• Log P: 0.57
• LOG S: -2.65
• 极化表面积: 104.04 Å^2
• 可自由旋转的化学键: 3