2-{2-[(1,4-dithiepan-6-yl)amino]ethyl}-5,6-dimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 555398
• 分子式: C15H21N3OS3
• 平均质量: 355.54174
• 单一同位素质量: 355.08467531
• SMILES: c12c(c(=O)[nH]c(n1)CCNC1CSCCSC1)c(c(s2)C)C
• Canonical SMILES: O=c1[nH]c(CCNC2CSCCSC2)nc2c1c(C)c(s2)C
• InChI: InChI=1S/C15H21N3OS3/c1-9-10(2)22-15-13(9)14(19)17-12(18-15)3-4-16-11-7-20-5-6-21-8-11/h11,16H,3-8H2,1-2H3,(H,17,18,19)
• InChIKey: WVZYNIIZXYUTQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(1,4-dithiepan-6-yl)amino]ethyl}-5,6-dimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 2-[2-(1,4-dithiepan-6-ylamino)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
• 别名: 2-[2-(1,4-dithiepan-6-ylamino)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.701917
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.50313896
• LogD (pH = 7.4): 0.8895351
• Log P: 2.1229465
• 摩尔折射率: 98.9462 cm^3
• 极化性: 37.01047 Å^3
• 极化表面积: 53.49 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: 2
• Log P: 2.11
• LOG S: -3.6
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4