4-fluoro-1-[7-(furan-3-carbonyl)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperidine

• ChemBase编号: 507079
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: c1(c2c(nc(n1)C)CCN(C(=O)c1cocc1)CC2)N1CCC(CC1)F
• Canonical SMILES: FC1CCN(CC1)c1nc(C)nc2c1CCN(CC2)C(=O)c1cocc1
• InChI: InChI=1S/C19H23FN4O2/c1-13-21-17-5-10-24(19(25)14-6-11-26-12-14)9-4-16(17)18(22-13)23-7-2-15(20)3-8-23/h6,11-12,15H,2-5,7-10H2,1H3
• InChIKey: GEBLSBMVDQKOJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-1-[7-(furan-3-carbonyl)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperidine
• IUPAC传统名: 4-fluoro-1-[7-(furan-3-carbonyl)-2-methyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperidine
• 别名: 4-(4-fluoropiperidin-1-yl)-7-(3-furoyl)-2-methyl-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): 1.7883558
• LogD (pH = 7.4): 2.131276
• Log P: 2.1380143
• 摩尔折射率: 97.6056 cm^3
• 极化性: 35.612152 Å^3
• 极化表面积: 62.47 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: 1.37
• LOG S: -2.98
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 2