N-[2-(pyridin-3-yloxy)propyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

• ChemBase编号: 659352
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: c12c(c3c(s1)CNCC3)c(ncn2)NCC(Oc1cnccc1)C
• Canonical SMILES: CC(Oc1cccnc1)CNc1ncnc2c1c1CCNCc1s2
• InChI: InChI=1S/C17H19N5OS/c1-11(23-12-3-2-5-18-8-12)7-20-16-15-13-4-6-19-9-14(13)24-17(15)22-10-21-16/h2-3,5,8,10-11,19H,4,6-7,9H2,1H3,(H,20,21,22)
• InChIKey: JVXICDDJKHAXPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(pyridin-3-yloxy)propyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-amine
• IUPAC传统名: N-[2-(pyridin-3-yloxy)propyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-amine
• 别名: N-[2-(pyridin-3-yloxy)propyl]-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.700785
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1481742
• LogD (pH = 7.4): 0.42439282
• Log P: 1.9340869
• 摩尔折射率: 95.6781 cm^3
• 极化性: 36.331684 Å^3
• 极化表面积: 71.96 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: 2.28
• LOG S: -2.63
• 极化表面积: 71.96 Å^2
• 可自由旋转的化学键: 5