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

• ChemBase编号: 863602
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: n1c(c2c(nc1c1cnccc1)CN(C(=O)CCCC(=O)N)CC2)N(C)C
• Canonical SMILES: NC(=O)CCCC(=O)N1CCc2c(C1)nc(nc2N(C)C)c1cccnc1
• InChI: InChI=1S/C19H24N6O2/c1-24(2)19-14-8-10-25(17(27)7-3-6-16(20)26)12-15(14)22-18(23-19)13-5-4-9-21-11-13/h4-5,9,11H,3,6-8,10,12H2,1-2H3,(H2,20,26)
• InChIKey: YPCOBUCGPITQCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(dimethylamino)-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-5-oxopentanamide
• IUPAC传统名: 5-[4-(dimethylamino)-2-(pyridin-3-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-5-oxopentanamide
• 别名: 5-[4-(dimethylamino)-2-pyridin-3-yl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]-5-oxopentanamide

理论计算性质

JChem

• Acid pKa: 15.881625
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.83058476
• LogD (pH = 7.4): 0.85240775
• Log P: 0.8526927
• 摩尔折射率: 113.6364 cm^3
• 极化性: 39.16396 Å^3
• 极化表面积: 105.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.18
• LOG S: -3.04
• 极化表面积: 105.31 Å^2
• 可自由旋转的化学键: 6