N-{1-[4-(dimethylamino)-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-hydroxy-1-oxopropan-2-yl}acetamide

• ChemBase编号: 347580
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: n1c(c2c(nc1c1ccccc1)CN(C(=O)C(NC(=O)C)CO)CC2)N(C)C
• Canonical SMILES: OCC(C(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccccc1)NC(=O)C
• InChI: InChI=1S/C20H25N5O3/c1-13(27)21-17(12-26)20(28)25-10-9-15-16(11-25)22-18(23-19(15)24(2)3)14-7-5-4-6-8-14/h4-8,17,26H,9-12H2,1-3H3,(H,21,27)
• InChIKey: JGOMVIBXZMLUSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-(dimethylamino)-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-hydroxy-1-oxopropan-2-yl}acetamide
• IUPAC传统名: N-{1-[4-(dimethylamino)-2-phenyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-hydroxy-1-oxopropan-2-yl}acetamide
• 别名: N-[2-[4-(dimethylamino)-2-phenyl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]-1-(hydroxymethyl)-2-oxoethyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.105843
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0789763
• LogD (pH = 7.4): 1.1130573
• Log P: 1.1135175
• 摩尔折射率: 117.3179 cm^3
• 极化性: 40.678486 Å^3
• 极化表面积: 98.66 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: 2
• Log P: 1.23
• LOG S: -3.05
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 5