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

• ChemBase编号: 447457
• 分子式: C21H29N3O2S
• 平均质量: 387.53886
• 单一同位素质量: 387.19804818
• SMILES: c12c(ncn(c2=O)CCCO)sc2c1CCC(C2)NCCC1=CCCCC1
• Canonical SMILES: OCCCn1cnc2c(c1=O)c1CCC(Cc1s2)NCCC1=CCCCC1
• InChI: InChI=1S/C21H29N3O2S/c25-12-4-11-24-14-23-20-19(21(24)26)17-8-7-16(13-18(17)27-20)22-10-9-15-5-2-1-3-6-15/h5,14,16,22,25H,1-4,6-13H2
• InChIKey: FZKRSZPCGCYUEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-4-(3-hydroxypropyl)-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-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-4-(3-hydroxypropyl)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 7-{[2-(1-cyclohexen-1-yl)ethyl]amino}-3-(3-hydroxypropyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 15.931733
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.35755086
• LogD (pH = 7.4): 0.31368715
• Log P: 2.8637059
• 摩尔折射率: 111.9708 cm^3
• 极化性: 41.574577 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: 2.55
• LOG S: -4.48
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7