4-[3-(cyclohexyloxy)-2-hydroxypropyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 556148
• 分子式: C18H25N3O3S
• 平均质量: 363.4744
• 单一同位素质量: 363.16166268
• SMILES: c12c(ncn(c1=O)CC(COC1CCCCC1)O)sc1c2CCNC1
• Canonical SMILES: OC(Cn1cnc2c(c1=O)c1CCNCc1s2)COC1CCCCC1
• InChI: InChI=1S/C18H25N3O3S/c22-12(10-24-13-4-2-1-3-5-13)9-21-11-20-17-16(18(21)23)14-6-7-19-8-15(14)25-17/h11-13,19,22H,1-10H2
• InChIKey: KYXICRPQNIBZBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(cyclohexyloxy)-2-hydroxypropyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 4-[3-(cyclohexyloxy)-2-hydroxypropyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-[3-(cyclohexyloxy)-2-hydroxypropyl]-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 14.061783
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8647863
• LogD (pH = 7.4): 0.86166453
• Log P: 1.7474927
• 摩尔折射率: 98.4237 cm^3
• 极化性: 37.10866 Å^3
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.06
• LOG S: -2.76
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5