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

• ChemBase编号: 530753
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c12c(ncnc1CN(C(=O)COc1c(c(ccc1C)C)C)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2N(C)C)COc1c(C)ccc(c1C)C
• InChI: InChI=1S/C20H26N4O2/c1-13-6-7-14(2)19(15(13)3)26-11-18(25)24-9-8-16-17(10-24)21-12-22-20(16)23(4)5/h6-7,12H,8-11H2,1-5H3
• InChIKey: GWIUWALAWWOGNA-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-(2,3,6-trimethylphenoxy)ethan-1-one
• IUPAC传统名: 1-[4-(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(2,3,6-trimethylphenoxy)ethanone
• 别名: N,N-dimethyl-7-[(2,3,6-trimethylphenoxy)acetyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.524445
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0782003
• LogD (pH = 7.4): 3.098787
• Log P: 3.099056
• 摩尔折射率: 104.1514 cm^3
• 极化性: 38.606365 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.74
• LOG S: -4.12
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4