6-(4-cyclopentyl-1,4-diazepane-1-carbonyl)-5-methyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 650047
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: c12c(c(c(s1)C(=O)N1CCN(C3CCCC3)CCC1)C)c(=O)[nH]cn2
• Canonical SMILES: O=C(c1sc2c(c1C)c(=O)[nH]cn2)N1CCCN(CC1)C1CCCC1
• InChI: InChI=1S/C18H24N4O2S/c1-12-14-16(23)19-11-20-17(14)25-15(12)18(24)22-8-4-7-21(9-10-22)13-5-2-3-6-13/h11,13H,2-10H2,1H3,(H,19,20,23)
• InChIKey: LFQQJDFVJLEAOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-cyclopentyl-1,4-diazepane-1-carbonyl)-5-methyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 6-(4-cyclopentyl-1,4-diazepane-1-carbonyl)-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
• 别名: 6-[(4-cyclopentyl-1,4-diazepan-1-yl)carbonyl]-5-methylthieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.799676
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7431045
• LogD (pH = 7.4): 1.0294573
• Log P: 1.7586154
• 摩尔折射率: 100.1909 cm^3
• 极化性: 36.802193 Å^3
• 极化表面积: 65.01 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: 1.83
• LOG S: -3.39
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2