1-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one

• ChemBase编号: 605246
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(C(=O)CN2Cc3c(CC2)cccc3)CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1cc(O)nc(n1)C)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H26N4O2/c1-15-22-19(11-20(26)23-15)18-7-4-9-25(13-18)21(27)14-24-10-8-16-5-2-3-6-17(16)12-24/h2-3,5-6,11,18H,4,7-10,12-14H2,1H3,(H,22,23,26)
• InChIKey: GHHFNOMWCVSXQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one
• IUPAC传统名: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]ethanone
• 别名: 6-[1-(3,4-dihydro-2(1H)-isoquinolinylacetyl)-3-piperidinyl]-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 11.997308
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.97079194
• LogD (pH = 7.4): 2.4369905
• Log P: 2.633669
• 摩尔折射率: 105.4273 cm^3
• 极化性: 40.11462 Å^3
• 极化表面积: 69.56 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: 5
• 质子供体: 1
• Log P: 1.37
• LOG S: -3.04
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3