4-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-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: 828253
• 分子式: C18H20N4OS2
• 平均质量: 372.5076
• 单一同位素质量: 372.10785328
• SMILES: c12c(ncn(c1=O)C(c1nc3c(s1)CCCC3)C)sc1c2CCNC1
• Canonical SMILES: CC(n1cnc2c(c1=O)c1CCNCc1s2)c1nc2c(s1)CCCC2
• InChI: InChI=1S/C18H20N4OS2/c1-10(16-21-12-4-2-3-5-13(12)24-16)22-9-20-17-15(18(22)23)11-6-7-19-8-14(11)25-17/h9-10,19H,2-8H2,1H3
• InChIKey: NIAUTXNWOUFZOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-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-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-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-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-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

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.49514607
• LogD (pH = 7.4): 2.2251446
• Log P: 3.1093388
• 摩尔折射率: 101.0419 cm^3
• 极化性: 37.476517 Å^3
• 极化表面积: 57.59 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: 4
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.42
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 2