10-{[(2-aminoethyl)sulfanyl]methyl}-7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),2(6),9-trien-12-one

• ChemBase编号: 60082
• 分子式: C12H15N3OS2
• 平均质量: 281.397
• 单一同位素质量: 281.06565412
• SMILES: c12c(c(=O)[nH]c(n1)CSCCN)c1c(s2)CCC1
• Canonical SMILES: NCCSCc1[nH]c(=O)c2c(n1)sc1c2CCC1
• InChI: InChI=1S/C12H15N3OS2/c13-4-5-17-6-9-14-11(16)10-7-2-1-3-8(7)18-12(10)15-9/h1-6,13H2,(H,14,15,16)
• InChIKey: BNYMMPYECXDWJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-{[(2-aminoethyl)sulfanyl]methyl}-7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),2(6),9-trien-12-one; 10-{[(2-aminoethyl)sulfanyl]methyl}-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(8),2(6),9-trien-12-one
• IUPAC传统名: 10-{[(2-aminoethyl)sulfanyl]methyl}-7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),2(6),9-trien-12-one; 10-{[(2-aminoethyl)sulfanyl]methyl}-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(8),2(6),9-trien-12-one
• 别名: 2-{[(2-Aminoethyl)thio]methyl}-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one; 2-(((2-aminoethyl)thio)methyl)-6,7-dihydro-3H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4(5H)-one

登记号

• MDL号: MFCD11982977
• PubChem SID: 162025823
• PubChem CID: 38999999

理论计算性质

• Acid pKa: 9.193098
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5802639
• LogD (pH = 7.4): -0.7226714
• Log P: 0.7616013
• 摩尔折射率: 77.1081 cm^3
• 极化性: 28.441372 Å^3
• 极化表面积: 67.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false