N-({7-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)oxane-4-carboxamide

• ChemBase编号: 326306
• 分子式: C28H33N5O3
• 平均质量: 487.59332
• 单一同位素质量: 487.25833994
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N2Cc3c(c(CNC(=O)C4CCOCC4)c(nc3)C)CC2)cc1
• Canonical SMILES: O=C(C1CCOCC1)NCc1c(C)ncc2c1CCN(C2)C(=O)c1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C28H33N5O3/c1-18-14-19(2)33(31-18)24-6-4-22(5-7-24)28(35)32-11-8-25-23(17-32)15-29-20(3)26(25)16-30-27(34)21-9-12-36-13-10-21/h4-7,14-15,21H,8-13,16-17H2,1-3H3,(H,30,34)
• InChIKey: NDLIAFTZEVCTCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)oxane-4-carboxamide
• IUPAC传统名: N-({7-[4-(3,5-dimethylpyrazol-1-yl)benzoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)oxane-4-carboxamide
• 别名: N-({7-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.072588
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5595404
• LogD (pH = 7.4): 1.7289786
• Log P: 1.7316685
• 摩尔折射率: 140.0574 cm^3
• 极化性: 53.072094 Å^3
• 极化表面积: 89.35 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: 1.54
• LOG S: -6.13
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5