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

• ChemBase编号: 392711
• 分子式: C22H25N3OS
• 平均质量: 379.5184
• 单一同位素质量: 379.17183344
• SMILES: c12c(ncn(c1=O)Cc1ccc(cc1)C)sc1c2CCC(C1)NCC1CC1
• Canonical SMILES: Cc1ccc(cc1)Cn1cnc2c(c1=O)c1CCC(Cc1s2)NCC1CC1
• InChI: InChI=1S/C22H25N3OS/c1-14-2-4-16(5-3-14)12-25-13-24-21-20(22(25)26)18-9-8-17(10-19(18)27-21)23-11-15-6-7-15/h2-5,13,15,17,23H,6-12H2,1H3
• InChIKey: UZRQPJGZFBUHKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-[(cyclopropylmethyl)amino]-4-[(4-methylphenyl)methyl]-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-[(cyclopropylmethyl)amino]-4-[(4-methylphenyl)methyl]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 7-[(cyclopropylmethyl)amino]-3-(4-methylbenzyl)-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2124013
• LogD (pH = 7.4): 1.8254777
• Log P: 4.437001
• 摩尔折射率: 111.1359 cm^3
• 极化性: 41.491447 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.22
• LOG S: -5.21
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5