1-[4-(dimethylamino)-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-hydroxy-4-methylpentan-1-one

• ChemBase编号: 776293
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1c(c2c(nc1c1cnccc1)CN(C(=O)C(CC(C)C)O)CC2)N(C)C
• Canonical SMILES: CC(CC(C(=O)N1CCc2c(C1)nc(nc2N(C)C)c1cccnc1)O)C
• InChI: InChI=1S/C20H27N5O2/c1-13(2)10-17(26)20(27)25-9-7-15-16(12-25)22-18(23-19(15)24(3)4)14-6-5-8-21-11-14/h5-6,8,11,13,17,26H,7,9-10,12H2,1-4H3
• InChIKey: WHGZHKQZNLSSNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(dimethylamino)-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-hydroxy-4-methylpentan-1-one
• IUPAC传统名: 1-[4-(dimethylamino)-2-(pyridin-3-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-hydroxy-4-methylpentan-1-one
• 别名: 1-[4-(dimethylamino)-2-pyridin-3-yl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]-4-methyl-1-oxopentan-2-ol

理论计算性质

JChem

• Acid pKa: 13.1621475
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.350452
• LogD (pH = 7.4): 2.3722703
• Log P: 2.372556
• 摩尔折射率: 116.1896 cm^3
• 极化性: 40.406605 Å^3
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.4
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 5