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

• ChemBase编号: 733993
• 分子式: C25H31N3O2S
• 平均质量: 437.59754
• 单一同位素质量: 437.21369825
• SMILES: c12c(ncn(c2=O)CCCO)sc2c1CCC(C2)NCC1(c2ccccc2)CCCC1
• Canonical SMILES: OCCCn1cnc2c(c1=O)c1CCC(Cc1s2)NCC1(CCCC1)c1ccccc1
• InChI: InChI=1S/C25H31N3O2S/c29-14-6-13-28-17-27-23-22(24(28)30)20-10-9-19(15-21(20)31-23)26-16-25(11-4-5-12-25)18-7-2-1-3-8-18/h1-3,7-8,17,19,26,29H,4-6,9-16H2
• InChIKey: KCYZHKQGBBETIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxypropyl)-11-{[(1-phenylcyclopentyl)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-(3-hydroxypropyl)-11-{[(1-phenylcyclopentyl)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-(3-hydroxypropyl)-7-{[(1-phenylcyclopentyl)methyl]amino}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 15.931734
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.74127984
• LogD (pH = 7.4): 1.2741427
• Log P: 3.9699066
• 摩尔折射率: 126.3349 cm^3
• 极化性: 47.639652 Å^3
• 极化表面积: 64.93 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: 2
• Log P: 3.36
• LOG S: -5.25
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7