4-[5-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl]pyrimidin-2-amine

• ChemBase编号: 699568
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: c1(nc(on1)C1CCC1)c1c2c(CN(c3nc(ncc3)N)CC2)cnc1C
• Canonical SMILES: Nc1nccc(n1)N1CCc2c(C1)cnc(c2c1noc(n1)C1CCC1)C
• InChI: InChI=1S/C19H21N7O/c1-11-16(17-24-18(27-25-17)12-3-2-4-12)14-6-8-26(10-13(14)9-22-11)15-5-7-21-19(20)23-15/h5,7,9,12H,2-4,6,8,10H2,1H3,(H2,20,21,23)
• InChIKey: IKJZZRIEEZPOGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl]pyrimidin-2-amine
• IUPAC传统名: 4-[5-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-6-methyl-3,4-dihydro-1H-2,7-naphthyridin-2-yl]pyrimidin-2-amine
• 别名: 4-[5-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-6-methyl-3,4-dihydro-2,7-naphthyridin-2(1H)-yl]-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.824078
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.5344874
• LogD (pH = 7.4): 2.6874819
• Log P: 2.9186022
• 摩尔折射率: 114.9357 cm^3
• 极化性: 37.95418 Å^3
• 极化表面积: 106.85 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: 2.15
• LOG S: -3.69
• 极化表面积: 106.85 Å^2
• 可自由旋转的化学键: 3