N,N-dimethyl-4-[4-(2-methylphenyl)piperazin-1-yl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-amine

• ChemBase编号: 830393
• 分子式: C20H28N6
• 平均质量: 352.47652
• 单一同位素质量: 352.23754493
• SMILES: n1c(c2c(nc1N(C)C)CNCC2)N1CCN(c2c(C)cccc2)CC1
• Canonical SMILES: Cc1ccccc1N1CCN(CC1)c1nc(nc2c1CCNC2)N(C)C
• InChI: InChI=1S/C20H28N6/c1-15-6-4-5-7-18(15)25-10-12-26(13-11-25)19-16-8-9-21-14-17(16)22-20(23-19)24(2)3/h4-7,21H,8-14H2,1-3H3
• InChIKey: FPGLHACFSCQXJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-[4-(2-methylphenyl)piperazin-1-yl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-amine
• IUPAC传统名: N,N-dimethyl-4-[4-(2-methylphenyl)piperazin-1-yl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-amine
• 别名: N,N-dimethyl-4-[4-(2-methylphenyl)piperazin-1-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1419868
• LogD (pH = 7.4): 2.8689373
• Log P: 3.470437
• 摩尔折射率: 109.4642 cm^3
• 极化性: 39.87559 Å^3
• 极化表面积: 47.53 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: 3
• 质子供体: 1
• Log P: 2.65
• LOG S: -3.02
• 极化表面积: 47.53 Å^2
• 可自由旋转的化学键: 3