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

• ChemBase编号: 733176
• 分子式: C16H26N4OS
• 平均质量: 322.46884
• 单一同位素质量: 322.18273247
• SMILES: c1(c2c(nc(n1)COCC)CCN(CC2)C)N1CCSCC1
• Canonical SMILES: CCOCc1nc(N2CCSCC2)c2c(n1)CCN(CC2)C
• InChI: InChI=1S/C16H26N4OS/c1-3-21-12-15-17-14-5-7-19(2)6-4-13(14)16(18-15)20-8-10-22-11-9-20/h3-12H2,1-2H3
• InChIKey: OYFLIQIBECGRAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(ethoxymethyl)-7-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]thiomorpholine
• IUPAC传统名: 4-[2-(ethoxymethyl)-7-methyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]thiomorpholine
• 别名: 2-(ethoxymethyl)-7-methyl-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: 0
• LogD (pH = 5.5): -0.36957437
• LogD (pH = 7.4): 1.4084755
• Log P: 2.1290286
• 摩尔折射率: 94.6804 cm^3
• 极化性: 35.436867 Å^3
• 极化表面积: 41.49 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: 0
• Log P: 1.37
• LOG S: -1.71
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4