2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one

• ChemBase编号: 661210
• 分子式: C21H26FN5O2
• 平均质量: 399.4618432
• 单一同位素质量: 399.20705332
• SMILES: c12c(N3CCOCC3)ncnc1CN(C(=O)C(c1cc(F)ccc1)N(C)C)CC2
• Canonical SMILES: CN(C(C(=O)N1CCc2c(C1)ncnc2N1CCOCC1)c1cccc(c1)F)C
• InChI: InChI=1S/C21H26FN5O2/c1-25(2)19(15-4-3-5-16(22)12-15)21(28)27-7-6-17-18(13-27)23-14-24-20(17)26-8-10-29-11-9-26/h3-5,12,14,19H,6-11,13H2,1-2H3
• InChIKey: FQVNXWPTOAQWLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(morpholin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: 1-(3-fluorophenyl)-N,N-dimethyl-2-(4-morpholin-4-yl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl)-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.31288707
• LogD (pH = 7.4): 1.6611472
• Log P: 1.7940177
• 摩尔折射率: 110.1435 cm^3
• 极化性: 41.174725 Å^3
• 极化表面积: 61.8 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: 2.69
• LOG S: -4.41
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4