4-{7-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}thiomorpholine

• ChemBase编号: 465413
• 分子式: C17H25N7S
• 平均质量: 359.4923
• 单一同位素质量: 359.18921484
• SMILES: c1(ncnn1CC)CN1CCc2c(N3CCSCC3)ncnc2CC1
• Canonical SMILES: CCn1ncnc1CN1CCc2c(CC1)ncnc2N1CCSCC1
• InChI: InChI=1S/C17H25N7S/c1-2-24-16(19-13-21-24)11-22-5-3-14-15(4-6-22)18-12-20-17(14)23-7-9-25-10-8-23/h12-13H,2-11H2,1H3
• InChIKey: BKKURKBPFOYCKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{7-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}thiomorpholine
• IUPAC传统名: 4-{7-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl}thiomorpholine
• 别名: 7-[(1-ethyl-1H-1,2,4-triazol-5-yl)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: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.57172227
• LogD (pH = 7.4): 1.0248113
• Log P: 1.3089534
• 摩尔折射率: 115.6197 cm^3
• 极化性: 38.35425 Å^3
• 极化表面积: 62.97 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: 5
• 质子供体: 0
• Log P: 0.66
• LOG S: -1.38
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 4