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

• ChemBase编号: 429380
• 分子式: C23H27F2N3O2S
• 平均质量: 447.5411864
• 单一同位素质量: 447.17920456
• SMILES: c12c(ncn(c2=O)CCCOC(C)C)sc2c1CCC(C2)NCc1cc(cc(c1)F)F
• Canonical SMILES: CC(OCCCn1cnc2c(c1=O)c1CCC(Cc1s2)NCc1cc(F)cc(c1)F)C
• InChI: InChI=1S/C23H27F2N3O2S/c1-14(2)30-7-3-6-28-13-27-22-21(23(28)29)19-5-4-18(11-20(19)31-22)26-12-15-8-16(24)10-17(25)9-15/h8-10,13-14,18,26H,3-7,11-12H2,1-2H3
• InChIKey: DSHXCVUHCIYFAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-{[(3,5-difluorophenyl)methyl]amino}-4-[3-(propan-2-yloxy)propyl]-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-{[(3,5-difluorophenyl)methyl]amino}-4-(3-isopropoxypropyl)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 7-[(3,5-difluorobenzyl)amino]-3-(3-isopropoxypropyl)-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): 1.106057
• LogD (pH = 7.4): 2.437089
• Log P: 4.2147737
• 摩尔折射率: 119.6618 cm^3
• 极化性: 44.239605 Å^3
• 极化表面积: 53.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.61
• LOG S: -6.05
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 7