4-[2-methyl-7-(1,3-thiazol-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-1,4-oxazepane

• ChemBase编号: 416663
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: c1(c2c(nc(n1)C)CCN(c1nccs1)CC2)N1CCCOCC1
• Canonical SMILES: Cc1nc2CCN(CCc2c(n1)N1CCOCCC1)c1nccs1
• InChI: InChI=1S/C17H23N5OS/c1-13-19-15-4-8-22(17-18-5-12-24-17)7-3-14(15)16(20-13)21-6-2-10-23-11-9-21/h5,12H,2-4,6-11H2,1H3
• InChIKey: ALEACUOSPPGKEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-methyl-7-(1,3-thiazol-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-1,4-oxazepane
• IUPAC传统名: 4-[2-methyl-7-(1,3-thiazol-2-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-1,4-oxazepane
• 别名: 2-methyl-4-(1,4-oxazepan-4-yl)-7-(1,3-thiazol-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8926253
• LogD (pH = 7.4): 2.7131064
• Log P: 2.745983
• 摩尔折射率: 97.2384 cm^3
• 极化性: 35.627655 Å^3
• 极化表面积: 54.38 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: 0.68
• LOG S: -2.3
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 2