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

• ChemBase编号: 779770
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(N2CC(C2)OCc2ccccc2)c2c(nc(n1)C)CCNCC2
• Canonical SMILES: Cc1nc(N2CC(C2)OCc2ccccc2)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H24N4O/c1-14-21-18-8-10-20-9-7-17(18)19(22-14)23-11-16(12-23)24-13-15-5-3-2-4-6-15/h2-6,16,20H,7-13H2,1H3
• InChIKey: XGICFKQRSMUHEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(benzyloxy)-1-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}azetidine
• IUPAC传统名: 3-(benzyloxy)-1-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}azetidine
• 别名: 4-[3-(benzyloxy)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): -0.57083285
• LogD (pH = 7.4): 0.65878075
• Log P: 2.783265
• 摩尔折射率: 96.1809 cm^3
• 极化性: 36.36567 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: 1.28
• LOG S: -1.65
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 4