2-[1-(cyclopropylmethyl)-4-{8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl}piperazin-2-yl]ethan-1-ol

• ChemBase编号: 716082
• 分子式: C19H27N5OS
• 平均质量: 373.51558
• 单一同位素质量: 373.19363151
• SMILES: c12c(sc3c2CCNC3)ncnc1N1CC(N(CC2CC2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC1CC1)c1ncnc2c1c1CCNCc1s2
• InChI: InChI=1S/C19H27N5OS/c25-8-4-14-11-24(7-6-23(14)10-13-1-2-13)18-17-15-3-5-20-9-16(15)26-19(17)22-12-21-18/h12-14,20,25H,1-11H2
• InChIKey: GPKIHCMGNQOVRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(cyclopropylmethyl)-4-{8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-yl}piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(cyclopropylmethyl)-4-{8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-yl}piperazin-2-yl]ethanol
• 别名: 2-[1-(cyclopropylmethyl)-4-(5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-yl)piperazin-2-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.92174
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.0332303
• LogD (pH = 7.4): -0.7649819
• Log P: 1.783722
• 摩尔折射率: 105.9188 cm^3
• 极化性: 40.536854 Å^3
• 极化表面积: 64.52 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: 0.94
• LOG S: -1.72
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 5