1-cyclopentyl-4-{2-methylthieno[3,2-d]pyrimidin-4-yl}piperazin-2-one

• ChemBase编号: 678448
• 分子式: C16H20N4OS
• 平均质量: 316.4212
• 单一同位素质量: 316.13578228
• SMILES: c1(c2c(nc(n1)C)ccs2)N1CC(=O)N(CC1)C1CCCC1
• Canonical SMILES: O=C1CN(CCN1C1CCCC1)c1nc(C)nc2c1scc2
• InChI: InChI=1S/C16H20N4OS/c1-11-17-13-6-9-22-15(13)16(18-11)19-7-8-20(14(21)10-19)12-4-2-3-5-12/h6,9,12H,2-5,7-8,10H2,1H3
• InChIKey: QEPRWJXGWATBBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-{2-methylthieno[3,2-d]pyrimidin-4-yl}piperazin-2-one
• IUPAC传统名: 1-cyclopentyl-4-{2-methylthieno[3,2-d]pyrimidin-4-yl}piperazin-2-one
• 别名: 1-cyclopentyl-4-(2-methylthieno[3,2-d]pyrimidin-4-yl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 18.476015
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8762376
• LogD (pH = 7.4): 2.935285
• Log P: 2.9360929
• 摩尔折射率: 87.2013 cm^3
• 极化性: 33.939327 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 1.95
• LOG S: -4.43
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2