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

• ChemBase编号: 824160
• 分子式: C15H16ClN5OS
• 平均质量: 349.83844
• 单一同位素质量: 349.07640884
• SMILES: n1c2n(c(c1Cl)CN1CCc3c(=O)[nH]c(nc3CC1)C)ccs2
• Canonical SMILES: Cc1nc2CCN(CCc2c(=O)[nH]1)Cc1c(Cl)nc2n1ccs2
• InChI: InChI=1S/C15H16ClN5OS/c1-9-17-11-3-5-20(4-2-10(11)14(22)18-9)8-12-13(16)19-15-21(12)6-7-23-15/h6-7H,2-5,8H2,1H3,(H,17,18,22)
• InChIKey: KFPUUISVRLKXLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.986701
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9505496
• LogD (pH = 7.4): 0.449221
• Log P: 0.53943664
• 摩尔折射率: 103.7408 cm^3
• 极化性: 34.175613 Å^3
• 极化表面积: 62.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.49
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 2