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

• ChemBase编号: 853671
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: c12c(ncnc1CN(C(=O)CC(c1cc(c(cc1)OC)OC)N)CC2)N(C)C
• Canonical SMILES: COc1cc(ccc1OC)C(CC(=O)N1CCc2c(C1)ncnc2N(C)C)N
• InChI: InChI=1S/C20H27N5O3/c1-24(2)20-14-7-8-25(11-16(14)22-12-23-20)19(26)10-15(21)13-5-6-17(27-3)18(9-13)28-4/h5-6,9,12,15H,7-8,10-11,21H2,1-4H3
• InChIKey: HDSSDOXTBJOJDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.9592744
• LogD (pH = 7.4): -0.39183167
• Log P: 0.8236689
• 摩尔折射率: 108.334 cm^3
• 极化性: 41.04755 Å^3
• 极化表面积: 93.81 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: 6
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.87
• 极化表面积: 93.81 Å^2
• 可自由旋转的化学键: 6