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

• ChemBase编号: 523805
• 分子式: C20H28N6
• 平均质量: 352.47652
• 单一同位素质量: 352.23754493
• SMILES: c1(nc(nc2c1CCNC2)c1ccncc1)N1CC(N(CC1)CC)(C)C
• Canonical SMILES: CCN1CCN(CC1(C)C)c1nc(nc2c1CCNC2)c1ccncc1
• InChI: InChI=1S/C20H28N6/c1-4-26-12-11-25(14-20(26,2)3)19-16-7-10-22-13-17(16)23-18(24-19)15-5-8-21-9-6-15/h5-6,8-9,22H,4,7,10-14H2,1-3H3
• InChIKey: MLHOYANKWVKDKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-2,2-dimethyl-4-[2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]piperazine
• IUPAC传统名: 1-ethyl-2,2-dimethyl-4-[2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]piperazine
• 别名: 4-(4-ethyl-3,3-dimethylpiperazin-1-yl)-2-pyridin-4-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): -2.7598116
• LogD (pH = 7.4): 0.774756
• Log P: 2.4506583
• 摩尔折射率: 116.6097 cm^3
• 极化性: 40.838665 Å^3
• 极化表面积: 57.18 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: 5
• 质子供体: 1
• Log P: 1.39
• LOG S: -1.95
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 3