5-{[(1S,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-N-propylpyrimidin-2-amine

• ChemBase编号: 558544
• 分子式: C19H31N5
• 平均质量: 329.48294
• 单一同位素质量: 329.25794602
• SMILES: N1([C@H]2CN(Cc3cnc(nc3)NCCC)C[C@@H](C1)CC2)CC1CC1
• Canonical SMILES: CCCNc1ncc(cn1)CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C19H31N5/c1-2-7-20-19-21-8-17(9-22-19)11-23-10-16-5-6-18(14-23)24(13-16)12-15-3-4-15/h8-9,15-16,18H,2-7,10-14H2,1H3,(H,20,21,22)/t16-,18+/m0/s1
• InChIKey: WFRAEYQYISTITB-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(1S,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-N-propylpyrimidin-2-amine
• IUPAC传统名: 5-{[(1S,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-N-propylpyrimidin-2-amine
• 别名: 5-{[(1S*,5R*)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}-N-propyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.871958
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3822782
• LogD (pH = 7.4): 0.68333626
• Log P: 2.2198098
• 摩尔折射率: 100.4909 cm^3
• 极化性: 38.17069 Å^3
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.05
• LOG S: -2.35
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 7