11-[methyl(1,3-thiazol-4-ylmethyl)amino]-4-(3-phenylpropyl)-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 768160
• 分子式: C24H26N4OS2
• 平均质量: 450.61944
• 单一同位素质量: 450.15480347
• SMILES: c12c(ncn(c2=O)CCCc2ccccc2)sc2c1CCC(C2)N(Cc1ncsc1)C
• Canonical SMILES: CN(C1CCc2c(C1)sc1c2c(=O)n(cn1)CCCc1ccccc1)Cc1cscn1
• InChI: InChI=1S/C24H26N4OS2/c1-27(13-18-14-30-16-26-18)19-9-10-20-21(12-19)31-23-22(20)24(29)28(15-25-23)11-5-8-17-6-3-2-4-7-17/h2-4,6-7,14-16,19H,5,8-13H2,1H3
• InChIKey: KFKDUMFWNIPGIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-[methyl(1,3-thiazol-4-ylmethyl)amino]-4-(3-phenylpropyl)-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-[methyl(1,3-thiazol-4-ylmethyl)amino]-4-(3-phenylpropyl)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 7-[methyl(1,3-thiazol-4-ylmethyl)amino]-3-(3-phenylpropyl)-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: 0
• LogD (pH = 5.5): 2.653354
• LogD (pH = 7.4): 4.321968
• Log P: 4.724018
• 摩尔折射率: 128.1022 cm^3
• 极化性: 47.833073 Å^3
• 极化表面积: 48.8 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: 4
• 质子供体: 0
• Log P: 3.5
• LOG S: -5.11
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7