1-[7-(3-fluorobenzoyl)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]pyrrolidine

• ChemBase编号: 761462
• 分子式: C20H23FN4O
• 平均质量: 354.4212232
• 单一同位素质量: 354.1855896
• SMILES: c1(c2c(nc(n1)C)CCN(C(=O)c1cc(F)ccc1)CC2)N1CCCC1
• Canonical SMILES: Fc1cccc(c1)C(=O)N1CCc2c(CC1)nc(nc2N1CCCC1)C
• InChI: InChI=1S/C20H23FN4O/c1-14-22-18-8-12-25(20(26)15-5-4-6-16(21)13-15)11-7-17(18)19(23-14)24-9-2-3-10-24/h4-6,13H,2-3,7-12H2,1H3
• InChIKey: RCLXWQFSAVQLFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(3-fluorobenzoyl)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]pyrrolidine
• IUPAC传统名: 1-[7-(3-fluorobenzoyl)-2-methyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]pyrrolidine
• 别名: 7-(3-fluorobenzoyl)-2-methyl-4-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9116452
• LogD (pH = 7.4): 3.2552483
• Log P: 3.2620118
• 摩尔折射率: 100.8174 cm^3
• 极化性: 36.811462 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.33
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2