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

• ChemBase编号: 847185
• 分子式: C18H21N5S
• 平均质量: 339.45784
• 单一同位素质量: 339.1517667
• SMILES: c12c(c3c(s1)CNCC3)c(ncn2)NCCCCc1ncccc1
• Canonical SMILES: C(CCc1ccccn1)CNc1ncnc2c1c1CCNCc1s2
• InChI: InChI=1S/C18H21N5S/c1-3-8-20-13(5-1)6-2-4-9-21-17-16-14-7-10-19-11-15(14)24-18(16)23-12-22-17/h1,3,5,8,12,19H,2,4,6-7,9-11H2,(H,21,22,23)
• InChIKey: GIUYODFLLSWXHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(pyridin-2-yl)butyl]-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-[4-(pyridin-2-yl)butyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-amine
• 别名: N-(4-pyridin-2-ylbutyl)-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: 19.525223
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6974697
• LogD (pH = 7.4): 1.13424
• Log P: 2.6496499
• 摩尔折射率: 98.8529 cm^3
• 极化性: 37.41424 Å^3
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.68
• LOG S: -1.65
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 6