1-[2-({8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl}amino)ethyl]piperidine-3-carboxamide

• ChemBase编号: 793417
• 分子式: C17H24N6OS
• 平均质量: 360.47706
• 单一同位素质量: 360.17323042
• SMILES: c12c(c3c(s1)CNCC3)c(ncn2)NCCN1CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)CCNc1ncnc2c1c1CCNCc1s2
• InChI: InChI=1S/C17H24N6OS/c18-15(24)11-2-1-6-23(9-11)7-5-20-16-14-12-3-4-19-8-13(12)25-17(14)22-10-21-16/h10-11,19H,1-9H2,(H2,18,24)(H,20,21,22)
• InChIKey: GDCJAEVMLFEOFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-yl}amino)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(2-{8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-ylamino}ethyl)piperidine-3-carboxamide
• 别名: 1-[2-(5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-ylamino)ethyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.05016
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -5.515689
• LogD (pH = 7.4): -2.3125882
• Log P: 0.53185475
• 摩尔折射率: 100.9332 cm^3
• 极化性: 38.18217 Å^3
• 极化表面积: 96.17 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: 3
• Log P: 1.03
• LOG S: -2.71
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 5