11-(benzylamino)-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: 450896
• 分子式: C25H29N5OS
• 平均质量: 447.59566
• 单一同位素质量: 447.20928157
• SMILES: c12c(ncn(c2=O)CCCn2nc(cc2C)C)sc2c1CCC(C2)NCc1ccccc1
• Canonical SMILES: Cc1nn(c(c1)C)CCCn1cnc2c(c1=O)c1CCC(Cc1s2)NCc1ccccc1
• InChI: InChI=1S/C25H29N5OS/c1-17-13-18(2)30(28-17)12-6-11-29-16-27-24-23(25(29)31)21-10-9-20(14-22(21)32-24)26-15-19-7-4-3-5-8-19/h3-5,7-8,13,16,20,26H,6,9-12,14-15H2,1-2H3
• InChIKey: UTXSQUZDJWQDCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-(benzylamino)-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-(benzylamino)-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-(benzylamino)-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): 0.5669222
• LogD (pH = 7.4): 1.5375528
• Log P: 3.7634747
• 摩尔折射率: 141.7517 cm^3
• 极化性: 48.543266 Å^3
• 极化表面积: 62.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.66
• LOG S: -6.56
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 7