11-(cycloheptylamino)-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: 854424
• 分子式: C23H30N4OS2
• 平均质量: 442.6405
• 单一同位素质量: 442.1861036
• SMILES: c12c(ncn(c1=O)C(c1nc(sc1)C)C)sc1c2CCC(C1)NC1CCCCCC1
• Canonical SMILES: Cc1scc(n1)C(n1cnc2c(c1=O)c1CCC(Cc1s2)NC1CCCCCC1)C
• InChI: InChI=1S/C23H30N4OS2/c1-14(19-12-29-15(2)25-19)27-13-24-22-21(23(27)28)18-10-9-17(11-20(18)30-22)26-16-7-5-3-4-6-8-16/h12-14,16-17,26H,3-11H2,1-2H3
• InChIKey: HDXCYOOUYHQURO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-(cycloheptylamino)-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-(cycloheptylamino)-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-(cycloheptylamino)-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): 1.5781571
• LogD (pH = 7.4): 2.0168698
• Log P: 4.8189354
• 摩尔折射率: 123.3887 cm^3
• 极化性: 46.650127 Å^3
• 极化表面积: 57.59 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: 4
• 质子供体: 1
• Log P: 3.18
• LOG S: -5.97
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4