1-[4-(dimethylamino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(4-hydroxypiperidin-1-yl)ethan-1-one

• ChemBase编号: 721704
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: c12c(nc(nc1CN(C(=O)CN1CCC(CC1)O)CC2)C)N(C)C
• Canonical SMILES: OC1CCN(CC1)CC(=O)N1CCc2c(C1)nc(nc2N(C)C)C
• InChI: InChI=1S/C17H27N5O2/c1-12-18-15-10-22(9-6-14(15)17(19-12)20(2)3)16(24)11-21-7-4-13(23)5-8-21/h13,23H,4-11H2,1-3H3
• InChIKey: BUDNVLZPKNCTBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(dimethylamino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(4-hydroxypiperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-[4-(dimethylamino)-2-methyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(4-hydroxypiperidin-1-yl)ethanone
• 别名: 1-{2-[4-(dimethylamino)-2-methyl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]-2-oxoethyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 15.179247
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7280854
• LogD (pH = 7.4): -0.14451738
• Log P: 0.051271785
• 摩尔折射率: 94.8434 cm^3
• 极化性: 35.449364 Å^3
• 极化表面积: 72.8 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: -0.28
• LOG S: -2.7
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 3