1-(2-methoxyphenyl)-2,2-dimethyl-4-{5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperazine

• ChemBase编号: 622069
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: N1(C(CN(c2c3c(ncn2)CNCC3)CC1)(C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1(C)C)c1ncnc2c1CCNC2
• InChI: InChI=1S/C20H27N5O/c1-20(2)13-24(19-15-8-9-21-12-16(15)22-14-23-19)10-11-25(20)17-6-4-5-7-18(17)26-3/h4-7,14,21H,8-13H2,1-3H3
• InChIKey: LKXGNNFLEXHYIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-2,2-dimethyl-4-{5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperazine
• IUPAC传统名: 1-(2-methoxyphenyl)-2,2-dimethyl-4-{5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperazine
• 别名: 4-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.42785168
• LogD (pH = 7.4): 2.1433084
• Log P: 2.7096663
• 摩尔折射率: 105.5686 cm^3
• 极化性: 39.488743 Å^3
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.83
• LOG S: -2.33
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 3