3-[(2-fluorophenyl)methoxy]-1-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}azetidine

• ChemBase编号: 768631
• 分子式: C19H23FN4O
• 平均质量: 342.4105232
• 单一同位素质量: 342.1855896
• SMILES: c1(N2CC(C2)OCc2c(F)cccc2)c2c(nc(n1)C)CCNCC2
• Canonical SMILES: Cc1nc(N2CC(C2)OCc2ccccc2F)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H23FN4O/c1-13-22-18-7-9-21-8-6-16(18)19(23-13)24-10-15(11-24)25-12-14-4-2-3-5-17(14)20/h2-5,15,21H,6-12H2,1H3
• InChIKey: QODOXFMWJOUSNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-fluorophenyl)methoxy]-1-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}azetidine
• IUPAC传统名: 3-[(2-fluorophenyl)methoxy]-1-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}azetidine
• 别名: 4-{3-[(2-fluorobenzyl)oxy]azetidin-1-yl}-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.42386752
• LogD (pH = 7.4): 0.80575126
• Log P: 2.9302359
• 摩尔折射率: 96.3973 cm^3
• 极化性: 36.030342 Å^3
• 极化表面积: 50.28 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: 4
• 质子供体: 1
• Log P: 1.33
• LOG S: -1.82
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 4