2-(1H-imidazol-1-yl)-1-[4-(thiomorpholin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethan-1-one

• ChemBase编号: 584463
• 分子式: C17H22N6OS
• 平均质量: 358.46118
• 单一同位素质量: 358.15758035
• SMILES: c1(c2c(ncn1)CCN(C(=O)Cn1cncc1)CC2)N1CCSCC1
• Canonical SMILES: O=C(N1CCc2c(CC1)ncnc2N1CCSCC1)Cn1cncc1
• InChI: InChI=1S/C17H22N6OS/c24-16(11-21-6-3-18-13-21)22-4-1-14-15(2-5-22)19-12-20-17(14)23-7-9-25-10-8-23/h3,6,12-13H,1-2,4-5,7-11H2
• InChIKey: ILWHTGMOSQKXTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-imidazol-1-yl)-1-[4-(thiomorpholin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethan-1-one
• IUPAC传统名: 2-(imidazol-1-yl)-1-[4-(thiomorpholin-4-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethanone
• 别名: 7-(1H-imidazol-1-ylacetyl)-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): -0.14768475
• LogD (pH = 7.4): 0.35988462
• Log P: 0.41984072
• 摩尔折射率: 100.4756 cm^3
• 极化性: 37.32985 Å^3
• 极化表面积: 67.15 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: -0.12
• LOG S: -3.02
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3