1-(2-methyl-4-{4-[2-(pyridin-4-yl)ethyl]piperazin-1-yl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethan-1-one

• ChemBase编号: 473270
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: c1(c2c(nc(n1)C)CN(C(=O)C)CC2)N1CCN(CC1)CCc1ccncc1
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2N1CCN(CC1)CCc1ccncc1)C
• InChI: InChI=1S/C21H28N6O/c1-16-23-20-15-27(17(2)28)10-6-19(20)21(24-16)26-13-11-25(12-14-26)9-5-18-3-7-22-8-4-18/h3-4,7-8H,5-6,9-15H2,1-2H3
• InChIKey: DUKUKEFRQLOKHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyl-4-{4-[2-(pyridin-4-yl)ethyl]piperazin-1-yl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethan-1-one
• IUPAC传统名: 1-(2-methyl-4-{4-[2-(pyridin-4-yl)ethyl]piperazin-1-yl}-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethanone
• 别名: 7-acetyl-2-methyl-4-[4-(2-pyridin-4-ylethyl)piperazin-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: 0
• LogD (pH = 5.5): -0.6908952
• LogD (pH = 7.4): 1.0864453
• Log P: 1.4132729
• 摩尔折射率: 110.9509 cm^3
• 极化性: 41.586433 Å^3
• 极化表面积: 65.46 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: 5
• 质子供体: 0
• Log P: 0.19
• LOG S: -2.15
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4