2-methyl-7-(1,3-thiazol-4-ylmethyl)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 333754
• 分子式: C13H16N4OS
• 平均质量: 276.35734
• 单一同位素质量: 276.10448215
• SMILES: c12c(=O)[nH]c(nc1CCN(Cc1ncsc1)CC2)C
• Canonical SMILES: Cc1nc2CCN(CCc2c(=O)[nH]1)Cc1cscn1
• InChI: InChI=1S/C13H16N4OS/c1-9-15-12-3-5-17(6-10-7-19-8-14-10)4-2-11(12)13(18)16-9/h7-8H,2-6H2,1H3,(H,15,16,18)
• InChIKey: ALTCIELVXQLUJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.236023
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9595047
• LogD (pH = 7.4): -0.44117853
• Log P: -0.29306713
• 摩尔折射率: 75.229 cm^3
• 极化性: 28.306215 Å^3
• 极化表面积: 57.59 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: 0.18
• LOG S: -2.68
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2