4-butyl-11-({[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}amino)-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 427125
• 分子式: C25H29N5O2S
• 平均质量: 463.59506
• 单一同位素质量: 463.20419619
• SMILES: c12c(ncn(c2=O)CCCC)sc2c1CCC(C2)NCc1cn(nc1)c1c(OC)cccc1
• Canonical SMILES: CCCCn1cnc2c(c1=O)c1CCC(Cc1s2)NCc1cnn(c1)c1ccccc1OC
• InChI: InChI=1S/C25H29N5O2S/c1-3-4-11-29-16-27-24-23(25(29)31)19-10-9-18(12-22(19)33-24)26-13-17-14-28-30(15-17)20-7-5-6-8-21(20)32-2/h5-8,14-16,18,26H,3-4,9-13H2,1-2H3
• InChIKey: QROWNEUQQRSFHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-butyl-11-({[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}amino)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 4-butyl-11-({[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}amino)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-butyl-7-({[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}amino)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3079951
• LogD (pH = 7.4): 2.6905036
• Log P: 4.3950486
• 摩尔折射率: 132.8512 cm^3
• 极化性: 50.05716 Å^3
• 极化表面积: 71.75 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: 6
• 质子供体: 1
• Log P: 4.09
• LOG S: -6.23
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 5