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

• ChemBase编号: 375234
• 分子式: C18H21FN4O
• 平均质量: 328.3839432
• 单一同位素质量: 328.16993953
• SMILES: c1(N2CC(C2)Oc2c(F)cccc2)c2c(nc(n1)C)CCNCC2
• Canonical SMILES: Cc1nc(N2CC(C2)Oc2ccccc2F)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H21FN4O/c1-12-21-16-7-9-20-8-6-14(16)18(22-12)23-10-13(11-23)24-17-5-3-2-4-15(17)19/h2-5,13,20H,6-11H2,1H3
• InChIKey: RHTPMQPQPPPQJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenoxy)-1-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}azetidine
• IUPAC传统名: 3-(2-fluorophenoxy)-1-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}azetidine
• 别名: 4-[3-(2-fluorophenoxy)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): -0.43197757
• LogD (pH = 7.4): 0.79762816
• Log P: 2.9221041
• 摩尔折射率: 91.2934 cm^3
• 极化性: 34.18404 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.17
• LOG S: -1.59
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 3