4-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine

• ChemBase编号: 524492
• 分子式: C19H30N6
• 平均质量: 342.4817
• 单一同位素质量: 342.25319499
• SMILES: N1(c2nc(nc(c2)N2CCN(CC2)C)N)C[C@H]2[C@@H](C1)[C@H]1CC[C@@H]2CC1
• Canonical SMILES: CN1CCN(CC1)c1nc(N)nc(c1)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C19H30N6/c1-23-6-8-24(9-7-23)17-10-18(22-19(20)21-17)25-11-15-13-2-3-14(5-4-13)16(15)12-25/h10,13-16H,2-9,11-12H2,1H3,(H2,20,21,22)/t13-,14+,15-,16+
• InChIKey: RJGKJOSFIWBBJE-GEEKYZPCSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
• IUPAC传统名: 4-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
• 别名: 4-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.2.0~2,6~]undec-4-yl]-6-(4-methyl-1-piperazinyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 17.025826
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.06702511
• LogD (pH = 7.4): 2.4668515
• Log P: 2.8231847
• 摩尔折射率: 104.082 cm^3
• 极化性: 38.183144 Å^3
• 极化表面积: 61.52 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: 3
• 质子供体: 1
• Log P: 3.23
• LOG S: -3.45
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 2