11-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 763139
• 分子式: C26H35N5OS
• 平均质量: 465.654
• 单一同位素质量: 465.25623177
• SMILES: c12c(ncn(c2=O)CCCn2nc(cc2C)C)sc2c1CCC(C2)NCCC1=CCCCC1
• Canonical SMILES: Cc1nn(c(c1)C)CCCn1cnc2c(c1=O)c1CCC(Cc1s2)NCCC1=CCCCC1
• InChI: InChI=1S/C26H35N5OS/c1-18-15-19(2)31(29-18)14-6-13-30-17-28-25-24(26(30)32)22-10-9-21(16-23(22)33-25)27-12-11-20-7-4-3-5-8-20/h7,15,17,21,27H,3-6,8-14,16H2,1-2H3
• InChIKey: DDSFZUHXLMWVTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-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-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-4-[3-(3,5-dimethylpyrazol-1-yl)propyl]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 7-{[2-(1-cyclohexen-1-yl)ethyl]amino}-3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-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): 0.8900127
• LogD (pH = 7.4): 1.5642605
• Log P: 4.1143203
• 摩尔折射率: 148.4121 cm^3
• 极化性: 50.87339 Å^3
• 极化表面积: 62.52 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.32
• LOG S: -7.27
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 8