2,3-dimethyl-7-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 551767
• 分子式: C17H24N4OS
• 平均质量: 332.46366
• 单一同位素质量: 332.16708241
• SMILES: c12c(=O)n(c(nc1CCN(Cc1nc(cs1)C(C)C)CC2)C)C
• Canonical SMILES: CC(c1csc(n1)CN1CCc2c(CC1)c(=O)n(c(n2)C)C)C
• InChI: InChI=1S/C17H24N4OS/c1-11(2)15-10-23-16(19-15)9-21-7-5-13-14(6-8-21)18-12(3)20(4)17(13)22/h10-11H,5-9H2,1-4H3
• InChIKey: CDUZPLQDKXAEAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-7-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 7-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-2,3-dimethyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-2,3-dimethyl-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6382454
• LogD (pH = 7.4): 1.0148239
• Log P: 1.3918034
• 摩尔折射率: 93.7678 cm^3
• 极化性: 35.57159 Å^3
• 极化表面积: 48.8 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: 1.29
• LOG S: -2.73
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3