N-{[(2R)-1-ethylpyrrolidin-2-yl]methyl}-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

• ChemBase编号: 773990
• 分子式: C16H23N5S
• 平均质量: 317.45232
• 单一同位素质量: 317.16741676
• SMILES: c12c(c3c(s1)CNCC3)c(ncn2)NC[C@@H]1N(CCC1)CC
• Canonical SMILES: CCN1CCC[C@@H]1CNc1ncnc2c1c1CCNCc1s2
• InChI: InChI=1S/C16H23N5S/c1-2-21-7-3-4-11(21)8-18-15-14-12-5-6-17-9-13(12)22-16(14)20-10-19-15/h10-11,17H,2-9H2,1H3,(H,18,19,20)/t11-/m1/s1
• InChIKey: XIEVNATWGMHRPQ-LLVKDONJSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2R)-1-ethylpyrrolidin-2-yl]methyl}-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-{[(2R)-1-ethylpyrrolidin-2-yl]methyl}-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-amine
• 别名: N-{[(2R)-1-ethylpyrrolidin-2-yl]methyl}-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: 18.419855
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.3162537
• LogD (pH = 7.4): -1.2612381
• Log P: 1.9321517
• 摩尔折射率: 92.8429 cm^3
• 极化性: 35.11705 Å^3
• 极化表面积: 53.08 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: 4
• 质子供体: 2
• Log P: 2.56
• LOG S: -2.69
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 4