4-[7-(2,4-difluorobenzoyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]morpholine

• ChemBase编号: 683960
• 分子式: C18H18F2N4O2
• 平均质量: 360.3579264
• 单一同位素质量: 360.13978228
• SMILES: C(=O)(c1c(cc(cc1)F)F)N1Cc2c(c(N3CCOCC3)ncn2)CC1
• Canonical SMILES: Fc1ccc(c(c1)F)C(=O)N1CCc2c(C1)ncnc2N1CCOCC1
• InChI: InChI=1S/C18H18F2N4O2/c19-12-1-2-13(15(20)9-12)18(25)24-4-3-14-16(10-24)21-11-22-17(14)23-5-7-26-8-6-23/h1-2,9,11H,3-8,10H2
• InChIKey: JATRKIWARNPLQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[7-(2,4-difluorobenzoyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]morpholine
• IUPAC传统名: 4-[7-(2,4-difluorobenzoyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]morpholine
• 别名: 7-(2,4-difluorobenzoyl)-4-morpholin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9461455
• LogD (pH = 7.4): 1.9627502
• Log P: 1.9629662
• 摩尔折射率: 93.2435 cm^3
• 极化性: 33.700893 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.57
• LOG S: -3.17
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 2