4-[4-(3-ethylpiperazin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl]benzamide

• ChemBase编号: 609891
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(nc(nc2c1CCNC2)c1ccc(C(=O)N)cc1)N1CC(NCC1)CC
• Canonical SMILES: CCC1NCCN(C1)c1nc(nc2c1CCNC2)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C20H26N6O/c1-2-15-12-26(10-9-23-15)20-16-7-8-22-11-17(16)24-19(25-20)14-5-3-13(4-6-14)18(21)27/h3-6,15,22-23H,2,7-12H2,1H3,(H2,21,27)
• InChIKey: MLFLFSRBEWXSTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.997656
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.6193554
• LogD (pH = 7.4): -0.33437368
• Log P: 2.0426266
• 摩尔折射率: 117.6875 cm^3
• 极化性: 40.868477 Å^3
• 极化表面积: 96.17 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: 3
• Log P: 0.37
• LOG S: -2.19
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 4