7-amino-4-[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-one

• ChemBase编号: 483968
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c1(c(n(nc1C)C(C)C)C)C1c2c(NC(=O)C1)nc(cc2)N
• Canonical SMILES: O=C1Nc2nc(N)ccc2C(C1)c1c(C)nn(c1C)C(C)C
• InChI: InChI=1S/C16H21N5O/c1-8(2)21-10(4)15(9(3)20-21)12-7-14(22)19-16-11(12)5-6-13(17)18-16/h5-6,8,12H,7H2,1-4H3,(H3,17,18,19,22)
• InChIKey: LTMUGJYHNYQYKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-amino-4-[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-one
• IUPAC传统名: 7-amino-4-(1-isopropyl-3,5-dimethylpyrazol-4-yl)-3,4-dihydro-1H-1,8-naphthyridin-2-one
• 别名: 7-amino-4-(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)-3,4-dihydro-1,8-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.933994
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2650385
• LogD (pH = 7.4): 1.6052164
• Log P: 1.6119331
• 摩尔折射率: 99.812 cm^3
• 极化性: 31.938347 Å^3
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.88
• LOG S: -2.99
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 2