1-cyclopentyl-4-{[methyl({2-methylthieno[3,2-d]pyrimidin-4-yl})amino]methyl}pyrrolidin-2-one

• ChemBase编号: 512575
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: c1(c2c(nc(n1)C)ccs2)N(CC1CN(C(=O)C1)C1CCCC1)C
• Canonical SMILES: O=C1CC(CN1C1CCCC1)CN(c1nc(C)nc2c1scc2)C
• InChI: InChI=1S/C18H24N4OS/c1-12-19-15-7-8-24-17(15)18(20-12)21(2)10-13-9-16(23)22(11-13)14-5-3-4-6-14/h7-8,13-14H,3-6,9-11H2,1-2H3
• InChIKey: RDNKKBPYABIWCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0365403
• LogD (pH = 7.4): 3.1117094
• Log P: 3.112758
• 摩尔折射率: 96.6649 cm^3
• 极化性: 37.619373 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 2.97
• LOG S: -5.07
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4