11-{methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]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: 752491
• 分子式: C23H25N5O2S
• 平均质量: 435.5419
• 单一同位素质量: 435.17289607
• SMILES: c12c(ncn(c1=O)Cc1ccc(cc1)C)sc1c2CCC(C1)N(Cc1nonc1C)C
• Canonical SMILES: Cc1ccc(cc1)Cn1cnc2c(c1=O)c1CCC(Cc1s2)N(Cc1nonc1C)C
• InChI: InChI=1S/C23H25N5O2S/c1-14-4-6-16(7-5-14)11-28-13-24-22-21(23(28)29)18-9-8-17(10-20(18)31-22)27(3)12-19-15(2)25-30-26-19/h4-7,13,17H,8-12H2,1-3H3
• InChIKey: DRMHWUOOHIQNIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-{methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]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-{methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]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: 3-(4-methylbenzyl)-7-{methyl[(4-methyl-1,2,5-oxadiazol-3-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: 0
• LogD (pH = 5.5): 1.5623584
• LogD (pH = 7.4): 3.2046926
• Log P: 3.5656323
• 摩尔折射率: 123.5411 cm^3
• 极化性: 45.03799 Å^3
• 极化表面积: 74.83 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: 6
• 质子供体: 0
• Log P: 3.21
• LOG S: -3.85
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5