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

• ChemBase编号: 503483
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c12c(ncnc1CN(C(=O)C(Oc1cc(ccc1)C)C(C)C)CC2)N(C)C
• Canonical SMILES: CC(C(C(=O)N1CCc2c(C1)ncnc2N(C)C)Oc1cccc(c1)C)C
• InChI: InChI=1S/C21H28N4O2/c1-14(2)19(27-16-8-6-7-15(3)11-16)21(26)25-10-9-17-18(12-25)22-13-23-20(17)24(4)5/h6-8,11,13-14,19H,9-10,12H2,1-5H3
• InChIKey: TZYREWOIZYSWAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 16.424685
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5076172
• LogD (pH = 7.4): 3.5282037
• Log P: 3.5284727
• 摩尔折射率: 107.5585 cm^3
• 极化性: 40.598885 Å^3

Provided by Chembridge

• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 3.04
• LOG S: -4.48