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

• ChemBase编号: 717312
• 分子式: C22H31N3O2S
• 平均质量: 401.56544
• 单一同位素质量: 401.21369825
• SMILES: c12c(ncn(c1=O)C1CCCC1)sc1c2CCC(C1)NCC1(O)CCCCC1
• Canonical SMILES: O=c1c2c(ncn1C1CCCC1)sc1c2CCC(C1)NCC1(O)CCCCC1
• InChI: InChI=1S/C22H31N3O2S/c26-21-19-17-9-8-15(23-13-22(27)10-4-1-5-11-22)12-18(17)28-20(19)24-14-25(21)16-6-2-3-7-16/h14-16,23,27H,1-13H2
• InChIKey: XCDOWSJGLAIBTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopentyl-11-{[(1-hydroxycyclohexyl)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-cyclopentyl-11-{[(1-hydroxycyclohexyl)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-cyclopentyl-7-{[(1-hydroxycyclohexyl)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: 14.42153
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6010415
• LogD (pH = 7.4): 1.4701369
• Log P: 3.8061686
• 摩尔折射率: 113.1494 cm^3
• 极化性: 42.93376 Å^3
• 极化表面积: 64.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.2
• LOG S: -5.14
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4