7-hydroxy-6-methyl-4-[2-(propan-2-yl)pyrimidin-4-yl]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 419693
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: c12c(C(c3nc(ncc3)C(C)C)CC(=O)N1)cc(c(c2)O)C
• Canonical SMILES: O=C1Nc2cc(O)c(cc2C(C1)c1ccnc(n1)C(C)C)C
• InChI: InChI=1S/C17H19N3O2/c1-9(2)17-18-5-4-13(20-17)12-7-16(22)19-14-8-15(21)10(3)6-11(12)14/h4-6,8-9,12,21H,7H2,1-3H3,(H,19,22)
• InChIKey: YFCZIELNGVVVSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-6-methyl-4-[2-(propan-2-yl)pyrimidin-4-yl]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 7-hydroxy-4-(2-isopropylpyrimidin-4-yl)-6-methyl-3,4-dihydro-1H-quinolin-2-one
• 别名: 7-hydroxy-4-(2-isopropylpyrimidin-4-yl)-6-methyl-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.534228
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1722305
• LogD (pH = 7.4): 3.1692216
• Log P: 3.172387
• 摩尔折射率: 85.9438 cm^3
• 极化性: 31.938372 Å^3
• 极化表面积: 75.11 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: 4
• 质子供体: 2
• Log P: 1.61
• LOG S: -2.74
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 2