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

• ChemBase编号: 442876
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: n1c(c2c(nc1c1ccccc1)CN(C(=O)CCC(C)C)CC2)N(C)C
• Canonical SMILES: CC(CCC(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccccc1)C
• InChI: InChI=1S/C21H28N4O/c1-15(2)10-11-19(26)25-13-12-17-18(14-25)22-20(23-21(17)24(3)4)16-8-6-5-7-9-16/h5-9,15H,10-14H2,1-4H3
• InChIKey: GDKQSHCKLSXHKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(dimethylamino)-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-4-methylpentan-1-one
• IUPAC传统名: 1-[4-(dimethylamino)-2-phenyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-4-methylpentan-1-one
• 别名: N,N-dimethyl-7-(4-methylpentanoyl)-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.4257617
• LogD (pH = 7.4): 4.459824
• Log P: 4.460276
• 摩尔折射率: 116.8543 cm^3
• 极化性: 40.690872 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 3.76
• LOG S: -4.98
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5