11-{[(3-fluorophenyl)methyl]amino}-4-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 392748
• 分子式: C23H23FN4OS2
• 平均质量: 454.5833232
• 单一同位素质量: 454.1297316
• SMILES: c12c(ncn(c1=O)C(c1nc(sc1)C)C)sc1c2CCC(C1)NCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CNC1CCc2c(C1)sc1c2c(=O)n(cn1)C(c1csc(n1)C)C
• InChI: InChI=1S/C23H23FN4OS2/c1-13(19-11-30-14(2)27-19)28-12-26-22-21(23(28)29)18-7-6-17(9-20(18)31-22)25-10-15-4-3-5-16(24)8-15/h3-5,8,11-13,17,25H,6-7,9-10H2,1-2H3
• InChIKey: KHSULEJEDUEVFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-{[(3-fluorophenyl)methyl]amino}-4-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 11-{[(3-fluorophenyl)methyl]amino}-4-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 7-[(3-fluorobenzyl)amino]-3-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-5,6,7,8-tetrahydro[1]benzothieno[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): 1.2746494
• LogD (pH = 7.4): 2.443126
• Log P: 4.442271
• 摩尔折射率: 122.6025 cm^3
• 极化性: 45.61403 Å^3
• 极化表面积: 57.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.76
• LOG S: -6.13
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5