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

• ChemBase编号: 603429
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: N1(c2c3c(ncn2)CCNCC3)CC(C1)OCc1ccccc1
• Canonical SMILES: N1CCc2c(CC1)ncnc2N1CC(C1)OCc1ccccc1
• InChI: InChI=1S/C18H22N4O/c1-2-4-14(5-3-1)12-23-15-10-22(11-15)18-16-6-8-19-9-7-17(16)20-13-21-18/h1-5,13,15,19H,6-12H2
• InChIKey: YQDOGNBTXOTEBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(benzyloxy)-1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}azetidine
• IUPAC传统名: 3-(benzyloxy)-1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}azetidine
• 别名: 4-[3-(benzyloxy)azetidin-1-yl]-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): -0.94561434
• LogD (pH = 7.4): 0.1575278
• Log P: 2.2346985
• 摩尔折射率: 91.5565 cm^3
• 极化性: 34.600487 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: 0.99
• LOG S: -1.3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 4