4-[2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]thiomorpholine

• ChemBase编号: 427067
• 分子式: C15H24N4OS
• 平均质量: 308.44226
• 单一同位素质量: 308.16708241
• SMILES: c1(c2c(nc(n1)COCC)CCNCC2)N1CCSCC1
• Canonical SMILES: CCOCc1nc(N2CCSCC2)c2c(n1)CCNCC2
• InChI: InChI=1S/C15H24N4OS/c1-2-20-11-14-17-13-4-6-16-5-3-12(13)15(18-14)19-7-9-21-10-8-19/h16H,2-11H2,1H3
• InChIKey: YSGHPDXDBUBOSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]thiomorpholine
• IUPAC传统名: 4-[2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]thiomorpholine
• 别名: 2-(ethoxymethyl)-4-thiomorpholin-4-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): -1.5556175
• LogD (pH = 7.4): -0.35193303
• Log P: 1.7210729
• 摩尔折射率: 89.3857 cm^3
• 极化性: 33.597 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: 0.51
• LOG S: -0.88
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 4