7-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)-2-methyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 532884
• 分子式: C17H24N4OS
• 平均质量: 332.46366
• 单一同位素质量: 332.16708241
• SMILES: c12c(=O)[nH]c(nc1CCN(Cc1scc(c1)CN(C)C)CC2)C
• Canonical SMILES: CN(Cc1csc(c1)CN1CCc2c(CC1)nc([nH]c2=O)C)C
• InChI: InChI=1S/C17H24N4OS/c1-12-18-16-5-7-21(6-4-15(16)17(22)19-12)10-14-8-13(11-23-14)9-20(2)3/h8,11H,4-7,9-10H2,1-3H3,(H,18,19,22)
• InChIKey: AOBDESMOZBPUMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)-2-methyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 7-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)-2-methyl-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-({4-[(dimethylamino)methyl]-2-thienyl}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: 9.437185
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.597054
• LogD (pH = 7.4): -1.2467701
• Log P: 0.43474346
• 摩尔折射率: 95.9754 cm^3
• 极化性: 36.205086 Å^3
• 极化表面积: 47.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.4
• LOG S: -2.82
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4