4-[2-(dimethylamino)ethyl]-11-{[(1-phenylcyclohexyl)methyl]amino}-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 472721
• 分子式: C27H36N4OS
• 平均质量: 464.66594
• 单一同位素质量: 464.26098279
• SMILES: c12c(ncn(c1=O)CCN(C)C)sc1c2CCC(C1)NCC1(c2ccccc2)CCCCC1
• Canonical SMILES: CN(CCn1cnc2c(c1=O)c1CCC(Cc1s2)NCC1(CCCCC1)c1ccccc1)C
• InChI: InChI=1S/C27H36N4OS/c1-30(2)15-16-31-19-29-25-24(26(31)32)22-12-11-21(17-23(22)33-25)28-18-27(13-7-4-8-14-27)20-9-5-3-6-10-20/h3,5-6,9-10,19,21,28H,4,7-8,11-18H2,1-2H3
• InChIKey: DUPJPQYAURXZFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(dimethylamino)ethyl]-11-{[(1-phenylcyclohexyl)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-[2-(dimethylamino)ethyl]-11-{[(1-phenylcyclohexyl)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-[2-(dimethylamino)ethyl]-7-{[(1-phenylcyclohexyl)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: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9038866
• LogD (pH = 7.4): 1.399383
• Log P: 5.063262
• 摩尔折射率: 137.7973 cm^3
• 极化性: 52.229225 Å^3
• 极化表面积: 47.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.66
• LOG S: -4.76
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6