4-{4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]piperidin-1-yl}-6-methylpyrimidin-2-amine

• ChemBase编号: 748010
• 分子式: C16H26N6
• 平均质量: 302.41784
• 单一同位素质量: 302.22189486
• SMILES: n1c(N2CCC(N3[C@H]4CC[C@@H]3CNC4)CC2)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCC(CC1)N1[C@@H]2CNC[C@H]1CC2
• InChI: InChI=1S/C16H26N6/c1-11-8-15(20-16(17)19-11)21-6-4-12(5-7-21)22-13-2-3-14(22)10-18-9-13/h8,12-14,18H,2-7,9-10H2,1H3,(H2,17,19,20)/t13-,14+
• InChIKey: VXFSLZUSAIWVNS-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]piperidin-1-yl}-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-{4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]piperidin-1-yl}-6-methylpyrimidin-2-amine
• 别名: 4-{4-[(1R*,5S*)-3,8-diazabicyclo[3.2.1]oct-8-yl]piperidin-1-yl}-6-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.022633
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.946597
• LogD (pH = 7.4): -2.9829092
• Log P: 0.74967647
• 摩尔折射率: 89.7902 cm^3
• 极化性: 33.700848 Å^3
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.1
• LOG S: -1.34
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 2