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

• ChemBase编号: 443226
• 分子式: C20H24N6S
• 平均质量: 380.50976
• 单一同位素质量: 380.1783158
• SMILES: c12c(sc3c2CCNC3)ncnc1NC1CCN(Cc2ncccc2)CC1
• Canonical SMILES: c1ccc(nc1)CN1CCC(CC1)Nc1ncnc2c1c1CCNCc1s2
• InChI: InChI=1S/C20H24N6S/c1-2-7-22-15(3-1)12-26-9-5-14(6-10-26)25-19-18-16-4-8-21-11-17(16)27-20(18)24-13-23-19/h1-3,7,13-14,21H,4-6,8-12H2,(H,23,24,25)
• InChIKey: KYKDZPTWKPPZIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-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-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-amine
• 别名: N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-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: 18.46105
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.1309097
• LogD (pH = 7.4): -0.06784237
• Log P: 1.7062135
• 摩尔折射率: 110.2486 cm^3
• 极化性: 41.969616 Å^3
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.52
• LOG S: -0.96
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 4