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

• ChemBase编号: 528931
• 分子式: C18H24N6S
• 平均质量: 356.48836
• 单一同位素质量: 356.1783158
• SMILES: c1(c2c(nc(n1)CC)CCN(c1nccnc1)CC2)N1CCSCC1
• Canonical SMILES: CCc1nc2CCN(CCc2c(n1)N1CCSCC1)c1cnccn1
• InChI: InChI=1S/C18H24N6S/c1-2-16-21-15-4-8-23(17-13-19-5-6-20-17)7-3-14(15)18(22-16)24-9-11-25-12-10-24/h5-6,13H,2-4,7-12H2,1H3
• InChIKey: MRMIDHZILGDWST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-ethyl-7-(pyrazin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]thiomorpholine
• IUPAC传统名: 4-[2-ethyl-7-(pyrazin-2-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]thiomorpholine
• 别名: 2-ethyl-7-pyrazin-2-yl-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0978434
• LogD (pH = 7.4): 2.7902677
• Log P: 2.8128893
• 摩尔折射率: 104.6035 cm^3
• 极化性: 38.40541 Å^3
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.63
• LOG S: -3.19
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 3