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

• ChemBase编号: 765602
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c12c(ncnc1CN(C(=O)C(Oc1cc(OC)ccc1)C)CC2)N(C)C
• Canonical SMILES: COc1cccc(c1)OC(C(=O)N1CCc2c(C1)ncnc2N(C)C)C
• InChI: InChI=1S/C19H24N4O3/c1-13(26-15-7-5-6-14(10-15)25-4)19(24)23-9-8-16-17(11-23)20-12-21-18(16)22(2)3/h5-7,10,12-13H,8-9,11H2,1-4H3
• InChIKey: FWRXRQGPPVTQGH-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]-2-(3-methoxyphenoxy)propan-1-one
• IUPAC传统名: 1-[4-(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(3-methoxyphenoxy)propan-1-one
• 别名: 7-[2-(3-methoxyphenoxy)propanoyl]-N,N-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.229334
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9490294
• LogD (pH = 7.4): 1.9696158
• Log P: 1.9698849
• 摩尔折射率: 99.9849 cm^3
• 极化性: 37.684204 Å^3
• 极化表面积: 67.79 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: 0
• Log P: 1.5
• LOG S: -3.08
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 5