2-methyl-7-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 687271
• 分子式: C17H16N4O2S2
• 平均质量: 372.46454
• 单一同位素质量: 372.07146777
• SMILES: c1(nc(sc1)c1sccc1)C(=O)N1CCc2c(=O)[nH]c(nc2CC1)C
• Canonical SMILES: Cc1nc2CCN(CCc2c(=O)[nH]1)C(=O)c1csc(n1)c1cccs1
• InChI: InChI=1S/C17H16N4O2S2/c1-10-18-12-5-7-21(6-4-11(12)15(22)19-10)17(23)13-9-25-16(20-13)14-3-2-8-24-14/h2-3,8-9H,4-7H2,1H3,(H,18,19,22)
• InChIKey: HZJKGSDUFPBZJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.231217
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2643564
• LogD (pH = 7.4): 1.2588037
• Log P: 1.2644328
• 摩尔折射率: 107.6998 cm^3
• 极化性: 36.781506 Å^3
• 极化表面积: 74.66 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: 1.24
• LOG S: -2.97
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 2