4-[2-(2-oxoimidazolidin-1-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 858774
• 分子式: C14H17N5O2S
• 平均质量: 319.38208
• 单一同位素质量: 319.11029581
• SMILES: c12c(ncn(c1=O)CCN1C(=O)NCC1)sc1c2CCNC1
• Canonical SMILES: O=C1NCCN1CCn1cnc2c(c1=O)c1CCNCc1s2
• InChI: InChI=1S/C14H17N5O2S/c20-13-11-9-1-2-15-7-10(9)22-12(11)17-8-19(13)6-5-18-4-3-16-14(18)21/h8,15H,1-7H2,(H,16,21)
• InChIKey: SDZJPHWOTALVKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-oxoimidazolidin-1-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 4-[2-(2-oxoimidazolidin-1-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-[2-(2-oxoimidazolidin-1-yl)ethyl]-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 13.005605
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.022892
• LogD (pH = 7.4): -1.2964073
• Log P: -0.41032302
• 摩尔折射率: 84.2982 cm^3
• 极化性: 30.832623 Å^3
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.77
• LOG S: -2.18
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 3